2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine

C18H15ClN2S — CID 3668980

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
SMILESCc1cc(-c2ccccc2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C18H15ClN2S/c1-13-10-17(15-7-3-2-4-8-15)21-18(20-13)22-12-14-6-5-9-16(19)11-14/h2-11H,12H2,1H3
InChIKeyPULJRXYSDKULDI-UHFFFAOYSA-N
MW326.85 g/mol
LogP5.40
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine

2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine (PubChem CID 3668980) has the molecular formula C18H15ClN2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
PubChem CID3668980
Molecular FormulaC18H15ClN2S
Molecular Weight326.85 g/mol
Exact Mass326.06
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
SMILESCc1cc(-c2ccccc2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C18H15ClN2S/c1-13-10-17(15-7-3-2-4-8-15)21-18(20-13)22-12-14-6-5-9-16(19)11-14/h2-11H,12H2,1H3
InChIKeyPULJRXYSDKULDI-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.85
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 27042561
2-benzylsulfanyl-4-chloro-6-phenylpyrimidine
CID 16642955
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
2-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 6457752
5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8731229
2-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-6-phenylpyrimidine
CID 162640165
N-benzyl-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8729649
N-(3-chlorophenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 126390491
2-benzylsulfanyl-4-(2-methylphenoxy)-6-phenylpyrimidine
CID 46033135
2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 95922304
N-benzyl-4-methyl-6-phenylpyrimidin-2-amine
CID 13126867
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine (CID 3668980) is 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine is Cc1cc(-c2ccccc2)nc(SCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine?
The InChIKey is PULJRXYSDKULDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2S/c1-13-10-17(15-7-3-2-4-8-15)21-18(20-13)22-12-14-6-5-9-16(19)11-14/h2-11H,12H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine?
2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine has a molecular weight of 326.85 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine is sourced from PubChem (CID 3668980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).