4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine

C16H19ClN2S — CID 66087152

IUPAC4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
SMILESCc1cccc(SCc2nc(C)c(C(C)C)c(Cl)n2)c1
InChIInChI=1S/C16H19ClN2S/c1-10(2)15-12(4)18-14(19-16(15)17)9-20-13-7-5-6-11(3)8-13/h5-8,10H,9H2,1-4H3
InChIKeyIDNAFFFBYVDGPM-UHFFFAOYSA-N
MW306.86 g/mol
LogP5.16
Rot. Bonds4

About 4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine

4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine (PubChem CID 66087152) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
PubChem CID66087152
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC Name4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
SMILESCc1cccc(SCc2nc(C)c(C(C)C)c(Cl)n2)c1
InChIInChI=1S/C16H19ClN2S/c1-10(2)15-12(4)18-14(19-16(15)17)9-20-13-7-5-6-11(3)8-13/h5-8,10H,9H2,1-4H3
InChIKeyIDNAFFFBYVDGPM-UHFFFAOYSA-N
XLogP5.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.86
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
CID 80550367
5-bromo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66307443
2-[(3-fluorophenyl)sulfanylmethyl]-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine
CID 66071084
4-chloro-6-cyclopropyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
CID 66087347
5-chloro-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66087015
5-iodo-N,6-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66306900
N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine
CID 66087219
4-chloro-1-methyl-6-[(3-methylphenyl)sulfanylmethyl]pyrazolo[5,4-d]pyrimidine
CID 63221496
6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66088954
[5-fluoro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]hydrazine
CID 66086639
4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
CID 66094848
2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine
CID 66143933

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine (CID 66087152) is 4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine is Cc1cccc(SCc2nc(C)c(C(C)C)c(Cl)n2)c1.
What is the InChIKey of 4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine?
The InChIKey is IDNAFFFBYVDGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c1-10(2)15-12(4)18-14(19-16(15)17)9-20-13-7-5-6-11(3)8-13/h5-8,10H,9H2,1-4H3.
What are the key properties of 4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine?
4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine has a molecular weight of 306.86 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine is sourced from PubChem (CID 66087152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).