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

C17H13ClN2OS — CID 135472884

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccc(Cl)cc2)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H13ClN2OS/c18-13-6-8-15(9-7-13)22-11-14-10-16(21)20-17(19-14)12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20,21)
InChIKeyNZTXOSONBRNBDV-UHFFFAOYSA-N
MW328.82 g/mol
LogP4.38
Rot. Bonds4

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

4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 135472884) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one
PubChem CID135472884
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccc(Cl)cc2)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H13ClN2OS/c18-13-6-8-15(9-7-13)22-11-14-10-16(21)20-17(19-14)12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20,21)
InChIKeyNZTXOSONBRNBDV-UHFFFAOYSA-N
XLogP4.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 4898037
2-Phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinol
CID 135472888
3-(4-chlorophenyl)-5-{[(4-chlorophenyl)sulfanyl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457238
2-(4-Chlorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4(3H)-one
CID 135418913
2-(4-chlorophenyl)sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 162647472
6-(benzenesulfonyl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135414450
5-{[(4-chlorophenyl)sulfanyl]methyl}-2-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 16426464
5-{[(4-chlorophenyl)sulfanyl]methyl}-3-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 17027605
2-(4-chloro-3-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136301075
2-(2-chloro-4-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136301154
2-(3-chloro-4-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136301284
2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136987486

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one (CID 135472884) is 4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one is O=c1cc(CSc2ccc(Cl)cc2)nc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is NZTXOSONBRNBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c18-13-6-8-15(9-7-13)22-11-14-10-16(21)20-17(19-14)12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20,21).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one?
4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 328.82 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135472884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).