1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one

C21H22ClN3O3 — CID 134290593

IUPAC1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
SMILESCCc1ccc(OC)cc1Nc1nc(=O)c(OC)cn1Cc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O3/c1-4-15-8-9-17(27-2)11-18(15)23-21-24-20(26)19(28-3)13-25(21)12-14-6-5-7-16(22)10-14/h5-11,13H,4,12H2,1-3H3,(H,23,24,26)
InChIKeyJQLMAZXHNPVVAN-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.27
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one

1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290593) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
PubChem CID134290593
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
SMILESCCc1ccc(OC)cc1Nc1nc(=O)c(OC)cn1Cc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O3/c1-4-15-8-9-17(27-2)11-18(15)23-21-24-20(26)19(28-3)13-25(21)12-14-6-5-7-16(22)10-14/h5-11,13H,4,12H2,1-3H3,(H,23,24,26)
InChIKeyJQLMAZXHNPVVAN-UHFFFAOYSA-N
XLogP4.27
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-chloro-2-ethylanilino)-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290957
1-benzyl-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
CID 134469215
1-[(3-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
2-amino-1-[(3-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 145173518
1-[(3-chlorophenyl)methyl]-5-fluoro-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290458
1-benzyl-5-methoxy-2-(2-phenoxyanilino)pyrimidin-4-one
CID 134290299
1-benzyl-2-[2-(fluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290987
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one (CID 134290593) is 1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one is CCc1ccc(OC)cc1Nc1nc(=O)c(OC)cn1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one?
The InChIKey is JQLMAZXHNPVVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-4-15-8-9-17(27-2)11-18(15)23-21-24-20(26)19(28-3)13-25(21)12-14-6-5-7-16(22)10-14/h5-11,13H,4,12H2,1-3H3,(H,23,24,26).
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one?
1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one has a molecular weight of 399.88 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).