4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one

C17H12F3N3O — CID 136741236

IUPAC4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
SMILESCc1cccc(-c2cc(=O)[nH]c(Nc3cc(F)c(F)cc3F)n2)c1
InChIInChI=1S/C17H12F3N3O/c1-9-3-2-4-10(5-9)14-8-16(24)23-17(21-14)22-15-7-12(19)11(18)6-13(15)20/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyIYTDGDSNQQPKJB-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.91
Rot. Bonds3

About 4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one

4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one (PubChem CID 136741236) has the molecular formula C17H12F3N3O and a molecular weight of 331.30 g/mol. Its IUPAC name is 4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
PubChem CID136741236
Molecular FormulaC17H12F3N3O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
SMILESCc1cccc(-c2cc(=O)[nH]c(Nc3cc(F)c(F)cc3F)n2)c1
InChIInChI=1S/C17H12F3N3O/c1-9-3-2-4-10(5-9)14-8-16(24)23-17(21-14)22-15-7-12(19)11(18)6-13(15)20/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyIYTDGDSNQQPKJB-UHFFFAOYSA-N
XLogP3.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-methylanilino)-4-(3-methylphenyl)-1H-pyrimidin-6-one
CID 136741245
2-(4-fluoro-2-methylanilino)-4-(3-methylphenyl)-1H-pyrimidin-6-one
CID 136741229
2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
CID 136741066
4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 136741563
2-(4-fluoro-3-methylanilino)-4-(4-methylphenyl)-1H-pyrimidin-6-one
CID 136741276
4-(3-methylphenyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 136741001
2-(2-fluoro-5-methylanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741575
2-[4-(diethylamino)-2-methylanilino]-4-phenyl-1H-pyrimidin-6-one
CID 136779229
2-(2,4-difluoroanilino)-4-methyl-1H-pyrimidin-6-one
CID 136779284
2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136732929
2-anilino-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
CID 135645510
2-[(4,7-dimethylquinazolin-2-yl)amino]-4-(4-fluorophenyl)-1H-pyrimidin-6-one
CID 135645108

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one (CID 136741236) is 4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one is Cc1cccc(-c2cc(=O)[nH]c(Nc3cc(F)c(F)cc3F)n2)c1.
What is the InChIKey of 4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The InChIKey is IYTDGDSNQQPKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O/c1-9-3-2-4-10(5-9)14-8-16(24)23-17(21-14)22-15-7-12(19)11(18)6-13(15)20/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one has a molecular weight of 331.30 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).