4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine

C19H17ClN2S — CID 46889040

IUPAC4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine
SMILESCC(Sc1nc(Cl)cc(Cc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C19H17ClN2S/c1-14(16-10-6-3-7-11-16)23-19-21-17(13-18(20)22-19)12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3
InChIKeyZUHZIIBFHDTMDN-UHFFFAOYSA-N
MW340.88 g/mol
LogP5.57
Rot. Bonds5

About 4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine

4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine (PubChem CID 46889040) has the molecular formula C19H17ClN2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine
PubChem CID46889040
Molecular FormulaC19H17ClN2S
Molecular Weight340.88 g/mol
Exact Mass340.08
IUPAC Name4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine
SMILESCC(Sc1nc(Cl)cc(Cc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C19H17ClN2S/c1-14(16-10-6-3-7-11-16)23-19-21-17(13-18(20)22-19)12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3
InChIKeyZUHZIIBFHDTMDN-UHFFFAOYSA-N
XLogP5.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.88
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-4-chloro-6-phenylpyrimidine
CID 240802
4-Chloro-6-methyl-2-phenylpyrimidine
CID 598255
4-Chloro-2,6-diphenylpyrimidine
CID 582041
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine
CID 2730606
6-Benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine
CID 44816741
6-Benzyl-2-(o-tolylmethylsulfanyl)pyrimidin-4-amine
CID 46861690
6-Benzyl-2-(m-tolylmethylsulfanyl)pyrimidin-4-amine
CID 46861691
6-Benzyl-2-phenethylsulfanyl-pyrimidin-4-amine
CID 46889064
6-Chloro-2-(methylthio)-4-phenylquinazoline
CID 700615
2-(6-Chloro-4-phenylquinazolin-2-yl)sulfanylacetonitrile
CID 2017190
2-(4-Chloro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 685828
4-Chloro-6-(4-methylphenyl)-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 1475543

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine?
The IUPAC name of 4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine (CID 46889040) is 4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine.
What is the SMILES notation for 4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine?
The canonical SMILES for 4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine is CC(Sc1nc(Cl)cc(Cc2ccccc2)n1)c1ccccc1.
What is the InChIKey of 4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine?
The InChIKey is ZUHZIIBFHDTMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2S/c1-14(16-10-6-3-7-11-16)23-19-21-17(13-18(20)22-19)12-15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3.
What are the key properties of 4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine?
4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine has a molecular weight of 340.88 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-chloro-2-(1-phenylethylsulfanyl)pyrimidine is sourced from PubChem (CID 46889040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).