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

C19H17ClN2S — CID 95922304

IUPAC2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1cccc(CSc2cc(C)nc(-c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H17ClN2S/c1-13-5-3-6-15(9-13)12-23-18-10-14(2)21-19(22-18)16-7-4-8-17(20)11-16/h3-11H,12H2,1-2H3
InChIKeyCDEZUOWINIUNEV-UHFFFAOYSA-N
MW340.88 g/mol
LogP5.71
Rot. Bonds4

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

2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine (PubChem CID 95922304) has the molecular formula C19H17ClN2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine
PubChem CID95922304
Molecular FormulaC19H17ClN2S
Molecular Weight340.88 g/mol
Exact Mass340.08
IUPAC Name2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1cccc(CSc2cc(C)nc(-c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H17ClN2S/c1-13-5-3-6-15(9-13)12-23-18-10-14(2)21-19(22-18)16-7-4-8-17(20)11-16/h3-11H,12H2,1-2H3
InChIKeyCDEZUOWINIUNEV-UHFFFAOYSA-N
XLogP5.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.88
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine (CID 95922304) is 2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine is Cc1cccc(CSc2cc(C)nc(-c3cccc(Cl)c3)n2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine?
The InChIKey is CDEZUOWINIUNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2S/c1-13-5-3-6-15(9-13)12-23-18-10-14(2)21-19(22-18)16-7-4-8-17(20)11-16/h3-11H,12H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine?
2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine has a molecular weight of 340.88 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 95922304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).