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

C19H15F4N3O2 — CID 134290227

IUPAC1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one
SMILESCOc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)c1F
InChIInChI=1S/C19H15F4N3O2/c1-10-15(3-4-16(28-2)17(10)23)24-19-25-18(27)14(22)9-26(19)8-11-5-12(20)7-13(21)6-11/h3-7,9H,8H2,1-2H3,(H,24,25,27)
InChIKeyOQRRPQPNRQSJTA-UHFFFAOYSA-N
MW393.34 g/mol
LogP3.91
Rot. Bonds5

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

1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one (PubChem CID 134290227) has the molecular formula C19H15F4N3O2 and a molecular weight of 393.34 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one
PubChem CID134290227
Molecular FormulaC19H15F4N3O2
Molecular Weight393.34 g/mol
Exact Mass393.11
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one
SMILESCOc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)c1F
InChIInChI=1S/C19H15F4N3O2/c1-10-15(3-4-16(28-2)17(10)23)24-19-25-18(27)14(22)9-26(19)8-11-5-12(20)7-13(21)6-11/h3-7,9H,8H2,1-2H3,(H,24,25,27)
InChIKeyOQRRPQPNRQSJTA-UHFFFAOYSA-N
XLogP3.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one with MolForge

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Related Compounds

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CID 162533922
5-(4-Methoxy-2-methylanilino)-1-methyl-3-phenyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-one
CID 139421623
1-[3-(dimethylamino)propyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 644672
1-[1-[(3-Methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-methylphenyl)urea
CID 1450139
1-(4-Fluorophenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 6464883
N-(2-fluorophenyl)-N'-(4-methoxy-2-methylphenyl)urea
CID 6466503
6-(4-Fluorophenyl)-2-(4-methoxyanilino)-3,8-dihydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137010092
5-(Methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290176
1-Benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290194
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290238
5-Fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290240
1-[(3,4-Difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one
CID 134290242

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one (CID 134290227) is 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one is COc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)c1F.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one?
The InChIKey is OQRRPQPNRQSJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O2/c1-10-15(3-4-16(28-2)17(10)23)24-19-25-18(27)14(22)9-26(19)8-11-5-12(20)7-13(21)6-11/h3-7,9H,8H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one has a molecular weight of 393.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).