2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one

C19H17F2N3O — CID 134290243

IUPAC2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cccc(Nc2nc(=O)c(F)cn2Cc2ccc(F)cc2)c1C
InChIInChI=1S/C19H17F2N3O/c1-12-4-3-5-17(13(12)2)22-19-23-18(25)16(21)11-24(19)10-14-6-8-15(20)9-7-14/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyQHWJBRWHJFYELY-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.93
Rot. Bonds4

About 2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one

2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290243) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290243
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cccc(Nc2nc(=O)c(F)cn2Cc2ccc(F)cc2)c1C
InChIInChI=1S/C19H17F2N3O/c1-12-4-3-5-17(13(12)2)22-19-23-18(25)16(21)11-24(19)10-14-6-8-15(20)9-7-14/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyQHWJBRWHJFYELY-UHFFFAOYSA-N
XLogP3.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-fluorophenyl)-2-methylphenyl]-4,5-dihydro-1H-imidazol-2-amine
CID 44324536
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(N-methylanilino)-1H-pyrimidin-6-one
CID 135846106
5-fluoro-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290224
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
1-[(4-Fluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290241
2-(2,3-Dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290253
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
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290322
5-Fluoro-1-[(4-fluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290343
1-[(3,4-Difluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290365

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one (CID 134290243) is 2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one is Cc1cccc(Nc2nc(=O)c(F)cn2Cc2ccc(F)cc2)c1C.
What is the InChIKey of 2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is QHWJBRWHJFYELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c1-12-4-3-5-17(13(12)2)22-19-23-18(25)16(21)11-24(19)10-14-6-8-15(20)9-7-14/h3-9,11H,10H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 341.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).