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

C20H18Cl2FN3O2 — CID 134290487

IUPAC2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(C)c(Cl)cc2C)nc1=O
InChIInChI=1S/C20H18Cl2FN3O2/c1-11-5-17(12(2)4-16(11)22)24-20-25-19(27)18(28-3)10-26(20)9-13-6-14(21)8-15(23)7-13/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyLENWHRUHQNFGLD-UHFFFAOYSA-N
MW422.29 g/mol
LogP5.11
Rot. Bonds5

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

2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290487) has the molecular formula C20H18Cl2FN3O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290487
Molecular FormulaC20H18Cl2FN3O2
Molecular Weight422.29 g/mol
Exact Mass421.08
IUPAC Name2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(C)c(Cl)cc2C)nc1=O
InChIInChI=1S/C20H18Cl2FN3O2/c1-11-5-17(12(2)4-16(11)22)24-20-25-19(27)18(28-3)10-26(20)9-13-6-14(21)8-15(23)7-13/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyLENWHRUHQNFGLD-UHFFFAOYSA-N
XLogP5.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290487) is 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(C)c(Cl)cc2C)nc1=O.
What is the InChIKey of 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is LENWHRUHQNFGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O2/c1-11-5-17(12(2)4-16(11)22)24-20-25-19(27)18(28-3)10-26(20)9-13-6-14(21)8-15(23)7-13/h4-8,10H,9H2,1-3H3,(H,24,25,27).
What are the key properties of 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 422.29 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).