1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one

C25H24ClFN4O2 — CID 134291041

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-n3c(C)ccc3C)ccc2C)nc1=O
InChIInChI=1S/C25H24ClFN4O2/c1-15-5-9-19(31-16(2)6-7-17(31)3)12-22(15)28-25-29-24(32)23(33-4)14-30(25)13-18-8-10-21(27)20(26)11-18/h5-12,14H,13H2,1-4H3,(H,28,29,32)
InChIKeyCCFFCYFOFIIMMB-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.55
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one (PubChem CID 134291041) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
PubChem CID134291041
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-n3c(C)ccc3C)ccc2C)nc1=O
InChIInChI=1S/C25H24ClFN4O2/c1-15-5-9-19(31-16(2)6-7-17(31)3)12-22(15)28-25-29-24(32)23(33-4)14-30(25)13-18-8-10-21(27)20(26)11-18/h5-12,14H,13H2,1-4H3,(H,28,29,32)
InChIKeyCCFFCYFOFIIMMB-UHFFFAOYSA-N
XLogP5.55
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-fluoro-3,6-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134469251
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one
CID 134290559
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290928
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one
CID 134469139
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290809
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290798
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane
CID 145173757

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one (CID 134291041) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-n3c(C)ccc3C)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The InChIKey is CCFFCYFOFIIMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c1-15-5-9-19(31-16(2)6-7-17(31)3)12-22(15)28-25-29-24(32)23(33-4)14-30(25)13-18-8-10-21(27)20(26)11-18/h5-12,14H,13H2,1-4H3,(H,28,29,32).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one has a molecular weight of 466.94 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134291041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).