4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylic acid

4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylic acid

CAS: 330786-34-0

Formula: C14H14ClN3O3S

SMILES: COC1=CC=C(CNC2=NC(SC)=NC=C2C(O)=O)C=C1Cl

IUPAC: 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylic acid

InChI: InChI=1S/C14H14ClN3O3S/c1-21-11-4-3-8(5-10(11)15)6-16-12-9(13(19)20)7-17-14(18-12)22-2/h3-5,7H,6H2,1-2H3,(H,19,20)(H,16,17,18)

Composition: C (49.49%), H (4.15%), Cl (10.43%), N (12.37%), O (14.13%), S (9.44%)

Molar Mass: 339.79

Atom Count: 36

Heavy Atom Count: 22

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	339.0444402
Formal Charge	0
FSP3	0.21
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	PXYYGISXAWKTCT-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	89.07
Topological Polar Surface Area	84.34
Polarizability	32.84
Ring Count	2
Rotatable Bond Count	6

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Purity	LeadTime	CAS	PacketSize	UnitPrice
95%	<5 Days	330786-34-0		$25.22-$293.81$25.22$88.27$293.81