2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one

C23H21FN2OS — CID 143475184

IUPAC2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one
SMILESC=C/C=C(\S)CCn1c(-c2cccc(F)c2)nc(C)c(-c2ccccc2)c1=O
InChIInChI=1S/C23H21FN2OS/c1-3-8-20(28)13-14-26-22(18-11-7-12-19(24)15-18)25-16(2)21(23(26)27)17-9-5-4-6-10-17/h3-12,15,28H,1,13-14H2,2H3/b20-8-
InChIKeyCBRRBXGKBVLILC-ZBKNUEDVSA-N
MW392.50 g/mol
LogP5.41
Rot. Bonds6

About 2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one

2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one (PubChem CID 143475184) has the molecular formula C23H21FN2OS and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one
PubChem CID143475184
Molecular FormulaC23H21FN2OS
Molecular Weight392.50 g/mol
Exact Mass392.14
IUPAC Name2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one
SMILESC=C/C=C(\S)CCn1c(-c2cccc(F)c2)nc(C)c(-c2ccccc2)c1=O
InChIInChI=1S/C23H21FN2OS/c1-3-8-20(28)13-14-26-22(18-11-7-12-19(24)15-18)25-16(2)21(23(26)27)17-9-5-4-6-10-17/h3-12,15,28H,1,13-14H2,2H3/b20-8-
InChIKeyCBRRBXGKBVLILC-ZBKNUEDVSA-N
XLogP5.41
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinone
CID 781510
(2-fluorophenyl)(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 801421
4H-Pyrido[1,2-a]pyrimidin-4-one, 2,3-diphenyl-
CID 12235379
1-(4-fluorobenzoyl)-2-phenyl-4,5-dihydro-1H-imidazole
CID 777298
2-[7-Benzyl-2-(4-fluorophenyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-3-YL]-N,N-diethylacetamide
CID 53031291
2-(4-fluorophenyl)-7-(3-phenylpropanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112243
2-(4-Fluorophenyl)-7-[2-(3-methylphenyl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136661139
7-Benzoyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136716961
2-allyl-3-benzyl-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 1253890
2-Phenyl-7-(2-phenylacetyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136338981
N-methyl-N-(N-methyl-C-phenylcarbonimidoyl)benzamide
CID 13437156
5-(2,6-Difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 4076572

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one?
The IUPAC name of 2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one (CID 143475184) is 2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one?
The canonical SMILES for 2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one is C=C/C=C(\S)CCn1c(-c2cccc(F)c2)nc(C)c(-c2ccccc2)c1=O.
What is the InChIKey of 2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one?
The InChIKey is CBRRBXGKBVLILC-ZBKNUEDVSA-N. The full InChI is InChI=1S/C23H21FN2OS/c1-3-8-20(28)13-14-26-22(18-11-7-12-19(24)15-18)25-16(2)21(23(26)27)17-9-5-4-6-10-17/h3-12,15,28H,1,13-14H2,2H3/b20-8-.
What are the key properties of 2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one?
2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one has a molecular weight of 392.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-6-methyl-5-phenyl-3-[(3Z)-3-sulfanylhexa-3,5-dienyl]pyrimidin-4-one is sourced from PubChem (CID 143475184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).