N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine

C19H18ClN3S — CID 1479455

IUPACN-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(CSc2ccc(Cl)cc2)cc(NCc2ccccc2)n1
InChIInChI=1S/C19H18ClN3S/c1-14-22-17(13-24-18-9-7-16(20)8-10-18)11-19(23-14)21-12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,21,22,23)
InChIKeyJFXONOUWZJGQNU-UHFFFAOYSA-N
MW355.89 g/mol
LogP5.34
Rot. Bonds6

About N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine

N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine (PubChem CID 1479455) has the molecular formula C19H18ClN3S and a molecular weight of 355.89 g/mol. Its IUPAC name is N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine
PubChem CID1479455
Molecular FormulaC19H18ClN3S
Molecular Weight355.89 g/mol
Exact Mass355.09
IUPAC NameN-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(CSc2ccc(Cl)cc2)cc(NCc2ccccc2)n1
InChIInChI=1S/C19H18ClN3S/c1-14-22-17(13-24-18-9-7-16(20)8-10-18)11-19(23-14)21-12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,21,22,23)
InChIKeyJFXONOUWZJGQNU-UHFFFAOYSA-N
XLogP5.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.89
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231
5-{4-[(4-Chlorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine
CID 11221946
2,4-Diaminopyrimidine derivative, 12a
CID 11430392
{6-[(4-Chlorophenyl)sulfanyl]-2-phenyl-4-pyrimidinyl}methyl phenyl sulfone
CID 2767411
N4-(3-chlorophenyl)-6-methyl-N2-(phenylmethyl)pyrimidine-2,4-diamine
CID 697235
5-(4-{[(4-Chlorophenyl)amino]methyl}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11508639
5-(4-{[(5-Chlorothiophen-3-yl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11617435
1-(4-Chlorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
CID 44523242
(1-Benzyl-piperidin-4-yl)-[6-chloro-5-(4-chloro-phenylsulfanyl)-2-methyl-pyrimidin-4-yl]-amine
CID 9847013
N-benzyl-6-chloro-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 44456841
N''-(6-chloro-2-{(E)-2-[4-(methylthio)phenyl]vinyl}quinazolin-4-yl)-N,N-dimethylethane-1,2-diamine
CID 121453067
4-Chloro-2-phenyl-6-[(phenylsulfonyl)methyl]pyrimidine
CID 1471761

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine (CID 1479455) is N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine is Cc1nc(CSc2ccc(Cl)cc2)cc(NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine?
The InChIKey is JFXONOUWZJGQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3S/c1-14-22-17(13-24-18-9-7-16(20)8-10-18)11-19(23-14)21-12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,21,22,23).
What are the key properties of N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine?
N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine has a molecular weight of 355.89 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 1479455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).