4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine

C16H19ClN2S — CID 82168974

IUPAC4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine
SMILESCCSCc1nc(C)c(Cc2ccccc2C)c(Cl)n1
InChIInChI=1S/C16H19ClN2S/c1-4-20-10-15-18-12(3)14(16(17)19-15)9-13-8-6-5-7-11(13)2/h5-8H,4,9-10H2,1-3H3
InChIKeyZVJWWFJLSWDHBZ-UHFFFAOYSA-N
MW306.86 g/mol
LogP4.59
Rot. Bonds5

About 4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine

4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine (PubChem CID 82168974) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine
PubChem CID82168974
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC Name4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine
SMILESCCSCc1nc(C)c(Cc2ccccc2C)c(Cl)n1
InChIInChI=1S/C16H19ClN2S/c1-4-20-10-15-18-12(3)14(16(17)19-15)9-13-8-6-5-7-11(13)2/h5-8H,4,9-10H2,1-3H3
InChIKeyZVJWWFJLSWDHBZ-UHFFFAOYSA-N
XLogP4.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine?
The IUPAC name of 4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine (CID 82168974) is 4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine.
What is the SMILES notation for 4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine?
The canonical SMILES for 4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine is CCSCc1nc(C)c(Cc2ccccc2C)c(Cl)n1.
What is the InChIKey of 4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine?
The InChIKey is ZVJWWFJLSWDHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c1-4-20-10-15-18-12(3)14(16(17)19-15)9-13-8-6-5-7-11(13)2/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine?
4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine has a molecular weight of 306.86 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(ethylsulfanylmethyl)-6-methyl-5-[(2-methylphenyl)methyl]pyrimidine is sourced from PubChem (CID 82168974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).