1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one

C23H20F2N4O2 — CID 134290677

IUPAC1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(-n3cccc3)ccc2C)nc1=O
InChIInChI=1S/C23H20F2N4O2/c1-15-5-7-17(28-9-3-4-10-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-6-8-18(24)19(25)11-16/h3-12,14H,13H2,1-2H3,(H,26,27,30)
InChIKeyFKRJVDLKWYZTJT-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.42
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one (PubChem CID 134290677) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one
PubChem CID134290677
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(-n3cccc3)ccc2C)nc1=O
InChIInChI=1S/C23H20F2N4O2/c1-15-5-7-17(28-9-3-4-10-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-6-8-18(24)19(25)11-16/h3-12,14H,13H2,1-2H3,(H,26,27,30)
InChIKeyFKRJVDLKWYZTJT-UHFFFAOYSA-N
XLogP4.42
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290547
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one
CID 134290598
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one
CID 134290670
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
CID 134290734
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
CID 134290872
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one
CID 134290891
1-[(3,4-Difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one
CID 134290921
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one
CID 134291005
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134291010
1-[(3-Chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one
CID 134291053
5-Fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291079

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one (CID 134290677) is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one is COc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(-n3cccc3)ccc2C)nc1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one?
The InChIKey is FKRJVDLKWYZTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-15-5-7-17(28-9-3-4-10-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-6-8-18(24)19(25)11-16/h3-12,14H,13H2,1-2H3,(H,26,27,30).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one has a molecular weight of 422.44 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).