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

C20H19Cl2N3O2 — CID 134290957

IUPAC2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1ccc(Cl)cc1Nc1nc(=O)c(OC)cn1Cc1cccc(Cl)c1
InChIInChI=1S/C20H19Cl2N3O2/c1-3-14-7-8-16(22)10-17(14)23-20-24-19(26)18(27-2)12-25(20)11-13-5-4-6-15(21)9-13/h4-10,12H,3,11H2,1-2H3,(H,23,24,26)
InChIKeyDOMNESBLHSQZHF-UHFFFAOYSA-N
MW404.30 g/mol
LogP4.91
Rot. Bonds6

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

2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290957) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is 2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290957
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1ccc(Cl)cc1Nc1nc(=O)c(OC)cn1Cc1cccc(Cl)c1
InChIInChI=1S/C20H19Cl2N3O2/c1-3-14-7-8-16(22)10-17(14)23-20-24-19(26)18(27-2)12-25(20)11-13-5-4-6-15(21)9-13/h4-10,12H,3,11H2,1-2H3,(H,23,24,26)
InChIKeyDOMNESBLHSQZHF-UHFFFAOYSA-N
XLogP4.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
CID 134290593
1-benzyl-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
CID 134469215
1-[(3-chlorophenyl)methyl]-5-fluoro-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290458
2-amino-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 145173518
2-(5-chloro-2-ethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291467
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-benzyl-2-[2-(fluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290987
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290809
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290518

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290957) is 2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one is CCc1ccc(Cl)cc1Nc1nc(=O)c(OC)cn1Cc1cccc(Cl)c1.
What is the InChIKey of 2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is DOMNESBLHSQZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-3-14-7-8-16(22)10-17(14)23-20-24-19(26)18(27-2)12-25(20)11-13-5-4-6-15(21)9-13/h4-10,12H,3,11H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 404.30 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).