1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one

C19H17F2N3O2 — CID 134290394

IUPAC1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc(F)c(F)cc2C)nc1=O
InChIInChI=1S/C19H17F2N3O2/c1-12-8-14(20)15(21)9-16(12)22-19-23-18(25)17(26-2)11-24(19)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyDNBMELGWMLSJSN-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.63
Rot. Bonds5

About 1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one

1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290394) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290394
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC Name1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc(F)c(F)cc2C)nc1=O
InChIInChI=1S/C19H17F2N3O2/c1-12-8-14(20)15(21)9-16(12)22-19-23-18(25)17(26-2)11-24(19)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyDNBMELGWMLSJSN-UHFFFAOYSA-N
XLogP3.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(N-methylanilino)-1H-pyrimidin-6-one
CID 135846106
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290165
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-[2-Chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290204
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-[(4-Fluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290241
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
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-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
CID 134290269
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290274

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one (CID 134290394) is 1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(Nc2cc(F)c(F)cc2C)nc1=O.
What is the InChIKey of 1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is DNBMELGWMLSJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-12-8-14(20)15(21)9-16(12)22-19-23-18(25)17(26-2)11-24(19)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,22,23,25).
What are the key properties of 1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one?
1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 357.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4,5-difluoro-2-methylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).