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

C19H18ClN3O — CID 134290149

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C)cn1Cc1ccccc1
InChIInChI=1S/C19H18ClN3O/c1-13-11-23(12-15-7-4-3-5-8-15)19(22-18(13)24)21-17-10-6-9-16(20)14(17)2/h3-11H,12H2,1-2H3,(H,21,22,24)
InChIKeyABFMNCMWMNGALP-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.31
Rot. Bonds4

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

1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one (PubChem CID 134290149) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one
PubChem CID134290149
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C)cn1Cc1ccccc1
InChIInChI=1S/C19H18ClN3O/c1-13-11-23(12-15-7-4-3-5-8-15)19(22-18(13)24)21-17-10-6-9-16(20)14(17)2/h3-11H,12H2,1-2H3,(H,21,22,24)
InChIKeyABFMNCMWMNGALP-UHFFFAOYSA-N
XLogP4.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-methylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421645
1-[1-[(2-Chlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-methylphenyl)urea
CID 52941873
2-(3-Chloro-2-methyl-phenylamino)-6-methyl-3H-pyrimidin-4-one
CID 135538485
1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
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
5-Fluoro-2-(5-fluoro-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290256
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
2-(3-Chloro-2-methylanilino)-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290302
1-[(4-Chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290319

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one (CID 134290149) is 1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)c(C)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one?
The InChIKey is ABFMNCMWMNGALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-13-11-23(12-15-7-4-3-5-8-15)19(22-18(13)24)21-17-10-6-9-16(20)14(17)2/h3-11H,12H2,1-2H3,(H,21,22,24).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one?
1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one has a molecular weight of 339.83 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-5-methylpyrimidin-4-one is sourced from PubChem (CID 134290149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).