4-[({4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl}sulfanyl)methyl]benzoic acid

4-[({4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl}sulfanyl)methyl]benzoic acid

CAS: 1043854-13-2

Formula: C28H25ClN4O2S

SMILES: OC(=O)C1=CC=C(CSC2=NC(=CC(=N2)C2=CC=CC=C2)N2CCN(CC2)C2=CC=CC=C2Cl)C=C1

IUPAC: 4-[({4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl}sulfanyl)methyl]benzoic acid

InChI: InChI=1S/C28H25ClN4O2S/c29-23-8-4-5-9-25(23)32-14-16-33(17-15-32)26-18-24(21-6-2-1-3-7-21)30-28(31-26)36-19-20-10-12-22(13-11-20)27(34)35/h1-13,18H,14-17,19H2,(H,34,35)

Composition: C (65.04%), H (4.87%), Cl (6.86%), N (10.84%), O (6.19%), S (6.20%)

Molar Mass: 517.04

Atom Count: 61

Heavy Atom Count: 36

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	516.1386749
Formal Charge	0
FSP3	0.18
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
InChIKey	RSHUJZXWKLIBRE-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	148.2
Topological Polar Surface Area	69.56
Polarizability	56.7
Ring Count	5
Rotatable Bond Count	7

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Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<4 Days	1043854-13-2		$40.51-$204.09$40.51$58.09$86.38$136.83$204.09