2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid

C13H12ClN3O2 — CID 82169246

IUPAC2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid
SMILESCN(C)c1nc(-c2ccc(Cl)cc2)ncc1C(=O)O
InChIInChI=1S/C13H12ClN3O2/c1-17(2)12-10(13(18)19)7-15-11(16-12)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,18,19)
InChIKeyLXTWTZCGRNKXKX-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.56
Rot. Bonds3

About 2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid

2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid (PubChem CID 82169246) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid
PubChem CID82169246
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid
SMILESCN(C)c1nc(-c2ccc(Cl)cc2)ncc1C(=O)O
InChIInChI=1S/C13H12ClN3O2/c1-17(2)12-10(13(18)19)7-15-11(16-12)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,18,19)
InChIKeyLXTWTZCGRNKXKX-UHFFFAOYSA-N
XLogP2.56
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dimethylamino)-2-phenyl-N-propan-2-ylpyrimidine-5-carboxamide
CID 42670143
(3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
CID 59517790
1-[4-(dimethylamino)-2-phenylpyrimidin-5-yl]-2,2,2-trifluoroethanone
CID 59517575
2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
CID 82169167
4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid
CID 82169267
N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 93140853
4-(dimethylamino)-2-(2-methoxyphenyl)pyrimidine-5-carboxylic acid
CID 82169248
methyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate
CID 82169038
N-benzyl-4-(dimethylamino)-N-methyl-2-phenylpyrimidine-5-carboxamide
CID 42670152
ethyl 2-(4-aminophenyl)-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59517572
methyl 4-(dimethylamino)-2-pyridin-4-ylpyrimidine-5-carboxylate
CID 116865102
2-(2,5-dimethoxyphenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid
CID 82169256

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid (CID 82169246) is 2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid is CN(C)c1nc(-c2ccc(Cl)cc2)ncc1C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is LXTWTZCGRNKXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-17(2)12-10(13(18)19)7-15-11(16-12)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid?
2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 277.71 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82169246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).