2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one

C19H16ClFN2OS — CID 7748731

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(F)cc2)c(SCc2ccccc2Cl)n1
InChIInChI=1S/C19H16ClFN2OS/c1-13-10-18(24)23(11-14-6-8-16(21)9-7-14)19(22-13)25-12-15-4-2-3-5-17(15)20/h2-10H,11-12H2,1H3
InChIKeyBKMRYPPLKUXBCV-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.68
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one

2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 7748731) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
PubChem CID7748731
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(F)cc2)c(SCc2ccccc2Cl)n1
InChIInChI=1S/C19H16ClFN2OS/c1-13-10-18(24)23(11-14-6-8-16(21)9-7-14)19(22-13)25-12-15-4-2-3-5-17(15)20/h2-10H,11-12H2,1H3
InChIKeyBKMRYPPLKUXBCV-UHFFFAOYSA-N
XLogP4.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one (CID 7748731) is 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2ccc(F)cc2)c(SCc2ccccc2Cl)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is BKMRYPPLKUXBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c1-13-10-18(24)23(11-14-6-8-16(21)9-7-14)19(22-13)25-12-15-4-2-3-5-17(15)20/h2-10H,11-12H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 374.87 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 7748731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).