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

C20H18Cl2FN3O2 — CID 134290484

IUPAC2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1cc(Cl)ccc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18Cl2FN3O2/c1-3-13-9-14(21)5-7-17(13)24-20-25-19(27)18(28-2)11-26(20)10-12-4-6-16(23)15(22)8-12/h4-9,11H,3,10H2,1-2H3,(H,24,25,27)
InChIKeyLLJIWAKDODWDHW-UHFFFAOYSA-N
MW422.29 g/mol
LogP5.05
Rot. Bonds6

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

2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290484) has the molecular formula C20H18Cl2FN3O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is 2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290484
Molecular FormulaC20H18Cl2FN3O2
Molecular Weight422.29 g/mol
Exact Mass421.08
IUPAC Name2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1cc(Cl)ccc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18Cl2FN3O2/c1-3-13-9-14(21)5-7-17(13)24-20-25-19(27)18(28-2)11-26(20)10-12-4-6-16(23)15(22)8-12/h4-9,11H,3,10H2,1-2H3,(H,24,25,27)
InChIKeyLLJIWAKDODWDHW-UHFFFAOYSA-N
XLogP5.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
2-[2-Chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134290160
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290165
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-[2-Chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290204
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
2-(2,3-Dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290253
2-(2-Ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290260
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
CID 134290269
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290274
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290287

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290484) is 2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is CCc1cc(Cl)ccc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is LLJIWAKDODWDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O2/c1-3-13-9-14(21)5-7-17(13)24-20-25-19(27)18(28-2)11-26(20)10-12-4-6-16(23)15(22)8-12/h4-9,11H,3,10H2,1-2H3,(H,24,25,27).
What are the key properties of 2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 422.29 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-ethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).