4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid

C17H19N3O3 — CID 166270959

IUPAC4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C17H19N3O3/c1-17(2,3)13(14-18-9-4-10-19-14)20-15(21)11-5-7-12(8-6-11)16(22)23/h4-10,13H,1-3H3,(H,20,21)(H,22,23)
InChIKeyIUOPIWXHVPJFQQ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.69
Rot. Bonds4

About 4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid

4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid (PubChem CID 166270959) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid
PubChem CID166270959
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C17H19N3O3/c1-17(2,3)13(14-18-9-4-10-19-14)20-15(21)11-5-7-12(8-6-11)16(22)23/h4-10,13H,1-3H3,(H,20,21)(H,22,23)
InChIKeyIUOPIWXHVPJFQQ-UHFFFAOYSA-N
XLogP2.69
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794
4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid
CID 129466846
4-tert-butyl-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 35939821
N-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]benzamide
CID 101120746
(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 94881678
3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 62849345
N-(1-amino-2,2-dimethylpropyl)benzamide;hydrochloride
CID 18770587
3-bromo-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 63523704
3-amino-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 43705350
5-[(1S)-2,2-dimethyl-1-[(4-phenylbenzoyl)amino]propyl]-N-hydroxythiophene-3-carboxamide
CID 58418268
4-pyrimidin-2-ylbenzoic acid;hydrochloride
CID 45117414
(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 93054892

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid (CID 166270959) is 4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid is CC(C)(C)C(NC(=O)c1ccc(C(=O)O)cc1)c1ncccn1.
What is the InChIKey of 4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid?
The InChIKey is IUOPIWXHVPJFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-17(2,3)13(14-18-9-4-10-19-14)20-15(21)11-5-7-12(8-6-11)16(22)23/h4-10,13H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid?
4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-1-pyrimidin-2-ylpropyl)carbamoyl]benzoic acid is sourced from PubChem (CID 166270959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).