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

C20H20FN3O2 — CID 134290463

IUPAC2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2)c(Nc2cc(C)ccc2C)nc1=O
InChIInChI=1S/C20H20FN3O2/c1-13-4-5-14(2)17(10-13)22-20-23-19(25)18(26-3)12-24(20)11-15-6-8-16(21)9-7-15/h4-10,12H,11H2,1-3H3,(H,22,23,25)
InChIKeyUIPWWJIVHAQBBH-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.80
Rot. Bonds5

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

2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290463) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290463
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2)c(Nc2cc(C)ccc2C)nc1=O
InChIInChI=1S/C20H20FN3O2/c1-13-4-5-14(2)17(10-13)22-20-23-19(25)18(26-3)12-24(20)11-15-6-8-16(21)9-7-15/h4-10,12H,11H2,1-3H3,(H,22,23,25)
InChIKeyUIPWWJIVHAQBBH-UHFFFAOYSA-N
XLogP3.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290463) is 2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)cc2)c(Nc2cc(C)ccc2C)nc1=O.
What is the InChIKey of 2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is UIPWWJIVHAQBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-13-4-5-14(2)17(10-13)22-20-23-19(25)18(26-3)12-24(20)11-15-6-8-16(21)9-7-15/h4-10,12H,11H2,1-3H3,(H,22,23,25).
What are the key properties of 2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 353.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).