1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one

C20H20ClN3O2 — CID 134290261

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one
SMILESCCOc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H20ClN3O2/c1-3-26-18-13-24(12-15-8-5-4-6-9-15)20(23-19(18)25)22-17-11-7-10-16(21)14(17)2/h4-11,13H,3,12H2,1-2H3,(H,22,23,25)
InChIKeyMIVQMSCMQCQNFK-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.40
Rot. Bonds6

About 1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one

1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one (PubChem CID 134290261) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one
PubChem CID134290261
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one
SMILESCCOc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H20ClN3O2/c1-3-26-18-13-24(12-15-8-5-4-6-9-15)20(23-19(18)25)22-17-11-7-10-16(21)14(17)2/h4-11,13H,3,12H2,1-2H3,(H,22,23,25)
InChIKeyMIVQMSCMQCQNFK-UHFFFAOYSA-N
XLogP4.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-Chloro-2-methylanilino)-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-7-one
CID 139421463
1-(3-chloro-2-methylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421645
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-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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one (CID 134290261) is 1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one is CCOc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one?
The InChIKey is MIVQMSCMQCQNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-3-26-18-13-24(12-15-8-5-4-6-9-15)20(23-19(18)25)22-17-11-7-10-16(21)14(17)2/h4-11,13H,3,12H2,1-2H3,(H,22,23,25).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one?
1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one has a molecular weight of 369.85 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-5-ethoxypyrimidin-4-one is sourced from PubChem (CID 134290261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).