2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one

C12H12ClN3O — CID 135538485

IUPAC2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C12H12ClN3O/c1-7-6-11(17)16-12(14-7)15-10-5-3-4-9(13)8(10)2/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyZCOGZIUIGMNJTJ-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.78
Rot. Bonds2

About 2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one

2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135538485) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one
PubChem CID135538485
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C12H12ClN3O/c1-7-6-11(17)16-12(14-7)15-10-5-3-4-9(13)8(10)2/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyZCOGZIUIGMNJTJ-UHFFFAOYSA-N
XLogP2.78
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Guanidine, 1-(p-chlorophenyl)-3-(4-hydroxy-6-methyl-2-pyrimidinyl)-
CID 135408788
5-Chloro-1,4-dihydroquinazolin-2-amine
CID 13702393
5-Chloro-4-methyl-1,4-dihydroquinazolin-2-amine
CID 16006492
5-Chloro-4-ethyl-1,4-dihydroquinazolin-2-amine
CID 44455973
6-methyl-2-[(2-methylphenyl)amino]pyrimidin-4(3H)-one
CID 135454332
6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione
CID 775022
2-[(4-chlorophenyl)amino]-6-propylpyrimidin-4(3H)-one
CID 135472778
1-(3-chloro-2-methylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421645
2-(4-chloro-anilino)-6-methyl-3H-pyrimidin-4-one
CID 135488566
(4R)-5-chloro-4-methyl-1,4-dihydroquinazolin-2-amine
CID 44455962
(4S)-5-chloro-4-methyl-1,4-dihydroquinazolin-2-amine
CID 44456033
5-Chloro-1,4-dihydroquinazolin-2-amine;hydrobromide
CID 45263888

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one (CID 135538485) is 2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Nc2cccc(Cl)c2C)n1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ZCOGZIUIGMNJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-7-6-11(17)16-12(14-7)15-10-5-3-4-9(13)8(10)2/h3-6H,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 249.70 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135538485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).