2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C20H19F2N3O2 — CID 134290438

IUPAC2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(F)c2)c(Nc2cc(C)c(F)cc2C)nc1=O
InChIInChI=1S/C20H19F2N3O2/c1-12-8-17(13(2)7-16(12)22)23-20-24-19(26)18(27-3)11-25(20)10-14-5-4-6-15(21)9-14/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyPQWWXNUSMALHIS-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.94
Rot. Bonds5

About 2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290438) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290438
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(F)c2)c(Nc2cc(C)c(F)cc2C)nc1=O
InChIInChI=1S/C20H19F2N3O2/c1-12-8-17(13(2)7-16(12)22)23-20-24-19(26)18(27-3)11-25(20)10-14-5-4-6-15(21)9-14/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyPQWWXNUSMALHIS-UHFFFAOYSA-N
XLogP3.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290438) is 2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2cccc(F)c2)c(Nc2cc(C)c(F)cc2C)nc1=O.
What is the InChIKey of 2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is PQWWXNUSMALHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c1-12-8-17(13(2)7-16(12)22)23-20-24-19(26)18(27-3)11-25(20)10-14-5-4-6-15(21)9-14/h4-9,11H,10H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 371.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).