1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one

C19H18FN3O2 — CID 134291629

IUPAC1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cccc(C)c2F)nc1=O
InChIInChI=1S/C19H18FN3O2/c1-13-7-6-10-15(17(13)20)21-19-22-18(24)16(25-2)12-23(19)11-14-8-4-3-5-9-14/h3-10,12H,11H2,1-2H3,(H,21,22,24)
InChIKeyVQMZJESIBCQHAG-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.49
Rot. Bonds5

About 1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one

1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134291629) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
PubChem CID134291629
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cccc(C)c2F)nc1=O
InChIInChI=1S/C19H18FN3O2/c1-13-7-6-10-15(17(13)20)21-19-22-18(24)16(25-2)12-23(19)11-14-8-4-3-5-9-14/h3-10,12H,11H2,1-2H3,(H,21,22,24)
InChIKeyVQMZJESIBCQHAG-UHFFFAOYSA-N
XLogP3.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
1-benzyl-2-[2-(fluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290987
1-benzyl-5-methoxy-2-(2-phenoxyanilino)pyrimidin-4-one
CID 134290299
1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 158183969
5-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-1-methylquinolin-2-one
CID 134291388
3-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-4-methylbenzamide
CID 134290313
1-[(3-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575
1-benzyl-5-ethoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290688
1-benzyl-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
CID 134291274
1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291364
1-benzyl-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
CID 134469215
1-benzyl-2-[(2-fluorocyclohexa-1,3-dien-1-yl)amino]-5-methoxypyrimidin-4-one
CID 134290679

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one (CID 134291629) is 1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(Nc2cccc(C)c2F)nc1=O.
What is the InChIKey of 1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is VQMZJESIBCQHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-13-7-6-10-15(17(13)20)21-19-22-18(24)16(25-2)12-23(19)11-14-8-4-3-5-9-14/h3-10,12H,11H2,1-2H3,(H,21,22,24).
What are the key properties of 1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one?
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 339.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134291629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).