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

C23H24F2N4O2 — CID 134290872

IUPAC1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(N3CCCC3)ccc2C)nc1=O
InChIInChI=1S/C23H24F2N4O2/c1-15-5-6-19(28-7-3-4-8-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-9-17(24)11-18(25)10-16/h5-6,9-12,14H,3-4,7-8,13H2,1-2H3,(H,26,27,30)
InChIKeyIFLGMDSHKAIKOK-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.23
Rot. Bonds6

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

1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one (PubChem CID 134290872) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
PubChem CID134290872
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(N3CCCC3)ccc2C)nc1=O
InChIInChI=1S/C23H24F2N4O2/c1-15-5-6-19(28-7-3-4-8-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-9-17(24)11-18(25)10-16/h5-6,9-12,14H,3-4,7-8,13H2,1-2H3,(H,26,27,30)
InChIKeyIFLGMDSHKAIKOK-UHFFFAOYSA-N
XLogP4.23
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one
CID 134290215
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
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
1-[(3,4-Difluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290365
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134290379
1-[(3,5-Difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290392
1-Benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290394
1-[(3,5-Difluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290398
2-(4-Fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290438

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one (CID 134290872) is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one is COc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(N3CCCC3)ccc2C)nc1=O.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one?
The InChIKey is IFLGMDSHKAIKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-15-5-6-19(28-7-3-4-8-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-9-17(24)11-18(25)10-16/h5-6,9-12,14H,3-4,7-8,13H2,1-2H3,(H,26,27,30).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one has a molecular weight of 426.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).