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

C20H19ClFN3O2 — CID 134290404

IUPAC1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cccc(C)c2C)nc1=O
InChIInChI=1S/C20H19ClFN3O2/c1-12-5-4-6-17(13(12)2)23-20-24-19(26)18(27-3)11-25(20)10-14-7-15(21)9-16(22)8-14/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyNZZGIHKBXYWAPG-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.45
Rot. Bonds5

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

1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290404) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290404
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cccc(C)c2C)nc1=O
InChIInChI=1S/C20H19ClFN3O2/c1-12-5-4-6-17(13(12)2)23-20-24-19(26)18(27-3)11-25(20)10-14-7-15(21)9-16(22)8-14/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyNZZGIHKBXYWAPG-UHFFFAOYSA-N
XLogP4.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one (CID 134290404) is 1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one is COc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cccc(C)c2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is NZZGIHKBXYWAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-12-5-4-6-17(13(12)2)23-20-24-19(26)18(27-3)11-25(20)10-14-7-15(21)9-16(22)8-14/h4-9,11H,10H2,1-3H3,(H,23,24,26).
What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one?
1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 387.84 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)methyl]-2-(2,3-dimethylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).