4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one

C16H12ClN3OS — CID 135457059

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccc(Cl)cc2)nc(-c2ccccn2)[nH]1
InChIInChI=1S/C16H12ClN3OS/c17-11-4-6-13(7-5-11)22-10-12-9-15(21)20-16(19-12)14-3-1-2-8-18-14/h1-9H,10H2,(H,19,20,21)
InChIKeyIWNUQKTYIYGTEN-UHFFFAOYSA-N
MW329.81 g/mol
LogP3.78
Rot. Bonds4

About 4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one

4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 135457059) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one
PubChem CID135457059
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccc(Cl)cc2)nc(-c2ccccn2)[nH]1
InChIInChI=1S/C16H12ClN3OS/c17-11-4-6-13(7-5-11)22-10-12-9-15(21)20-16(19-12)14-3-1-2-8-18-14/h1-9H,10H2,(H,19,20,21)
InChIKeyIWNUQKTYIYGTEN-UHFFFAOYSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one (CID 135457059) is 4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one is O=c1cc(CSc2ccc(Cl)cc2)nc(-c2ccccn2)[nH]1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The InChIKey is IWNUQKTYIYGTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c17-11-4-6-13(7-5-11)22-10-12-9-15(21)20-16(19-12)14-3-1-2-8-18-14/h1-9H,10H2,(H,19,20,21).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 329.81 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135457059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).