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methyl 2-({6-[(4-methylphenyl)sulfanyl]-2-phenylpyrimidin-4-yl}sulfanyl)benzoate

methyl 2-({6-[(4-methylphenyl)sulfanyl]-2-phenylpyrimidin-4-yl}sulfanyl)benzoate

CAS: 478067-35-5

Formula: C25H20N2O2S2

SMILES: COC(=O)C1=C(SC2=NC(=NC(SC3=CC=C(C)C=C3)=C2)C2=CC=CC=C2)C=CC=C1

IUPAC: methyl 2-({6-[(4-methylphenyl)sulfanyl]-2-phenylpyrimidin-4-yl}sulfanyl)benzoate

InChI: InChI=1S/C25H20N2O2S2/c1-17-12-14-19(15-13-17)30-22-16-23(27-24(26-22)18-8-4-3-5-9-18)31-21-11-7-6-10-20(21)25(28)29-2/h3-16H,1-2H3

Composition: C (67.54%), H (4.53%), N (6.30%), O (7.20%), S (14.42%)

Molar Mass: 444.57

Atom Count: 51

Heavy Atom Count: 31

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 444.09662024
Formal Charge 0
FSP3 0.08
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey JYJMTPBDWSJGPG-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 141.2
Topological Polar Surface Area 52.08
Polarizability 50.31
Ring Count 4
Rotatable Bond Count 7

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Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 478067-35-5 $51.35-$86.31$51.35$63.37$86.31
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