1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one

C19H17ClFN3O — CID 134290665

IUPAC1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one
SMILESCc1cccc(Nc2nc(=O)c(F)cn2Cc2cccc(Cl)c2)c1C
InChIInChI=1S/C19H17ClFN3O/c1-12-5-3-8-17(13(12)2)22-19-23-18(25)16(21)11-24(19)10-14-6-4-7-15(20)9-14/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyHHHHVKAQZDLLEF-UHFFFAOYSA-N
MW357.82 g/mol
LogP4.44
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one

1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one (PubChem CID 134290665) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one
PubChem CID134290665
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one
SMILESCc1cccc(Nc2nc(=O)c(F)cn2Cc2cccc(Cl)c2)c1C
InChIInChI=1S/C19H17ClFN3O/c1-12-5-3-8-17(13(12)2)22-19-23-18(25)16(21)11-24(19)10-14-6-4-7-15(20)9-14/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyHHHHVKAQZDLLEF-UHFFFAOYSA-N
XLogP4.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-methylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421645
N-[3-(3-chlorophenyl)-2-methylphenyl]-4,5-dihydro-1H-imidazol-2-amine
CID 44324573
1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
2-[2-Chloro-3-(trifluoromethyl)anilino]-5-hydroxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134290155
2-[2-Chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134290160
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
2-(2,3-Dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290253
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290287
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290334
5-Fluoro-1-[(4-fluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290343
2-(4-Chloro-2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290357

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one (CID 134290665) is 1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one is Cc1cccc(Nc2nc(=O)c(F)cn2Cc2cccc(Cl)c2)c1C.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one?
The InChIKey is HHHHVKAQZDLLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c1-12-5-3-8-17(13(12)2)22-19-23-18(25)16(21)11-24(19)10-14-6-4-7-15(20)9-14/h3-9,11H,10H2,1-2H3,(H,22,23,25).
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one?
1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one has a molecular weight of 357.82 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134290665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).