1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one

C19H18FN3O — CID 134290370

IUPAC1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one
SMILESCc1cccc(C)c1Nc1nc(=O)c(F)cn1Cc1ccccc1
InChIInChI=1S/C19H18FN3O/c1-13-7-6-8-14(2)17(13)21-19-22-18(24)16(20)12-23(19)11-15-9-4-3-5-10-15/h3-10,12H,11H2,1-2H3,(H,21,22,24)
InChIKeyQIHNAFQBDOHZHD-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.79
Rot. Bonds4

About 1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one

1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one (PubChem CID 134290370) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one
PubChem CID134290370
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one
SMILESCc1cccc(C)c1Nc1nc(=O)c(F)cn1Cc1ccccc1
InChIInChI=1S/C19H18FN3O/c1-13-7-6-8-14(2)17(13)21-19-22-18(24)16(20)12-23(19)11-15-9-4-3-5-10-15/h3-10,12H,11H2,1-2H3,(H,21,22,24)
InChIKeyQIHNAFQBDOHZHD-UHFFFAOYSA-N
XLogP3.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dimethylphenyl)amino]-4-(4-fluorophenyl)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 4890321
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(N-methylanilino)-1H-pyrimidin-6-one
CID 135846106
1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
2-(2,3-Dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 134290243
5-Fluoro-2-(5-fluoro-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290256
2-(2-Ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290260
1-Benzyl-2-(3-fluoro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290315
5-Fluoro-1-[(4-fluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290343
1-Benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290394
1-[(3,5-Difluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290451
1-Benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one
CID 134290493

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one (CID 134290370) is 1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one is Cc1cccc(C)c1Nc1nc(=O)c(F)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one?
The InChIKey is QIHNAFQBDOHZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-13-7-6-8-14(2)17(13)21-19-22-18(24)16(20)12-23(19)11-15-9-4-3-5-10-15/h3-10,12H,11H2,1-2H3,(H,21,22,24).
What are the key properties of 1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one?
1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one has a molecular weight of 323.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2,6-dimethylanilino)-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134290370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).