4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid

C15H17N3O3 — CID 136972403

IUPAC4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid
SMILESCC(C)c1nc(N(C)c2ccc(C(=O)O)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3/c1-9(2)14-16-12(8-13(19)17-14)18(3)11-6-4-10(5-7-11)15(20)21/h4-9H,1-3H3,(H,20,21)(H,16,17,19)
InChIKeyZYACJMCJLYYVHR-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.36
Rot. Bonds4

About 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid

4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid (PubChem CID 136972403) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid
PubChem CID136972403
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid
SMILESCC(C)c1nc(N(C)c2ccc(C(=O)O)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3/c1-9(2)14-16-12(8-13(19)17-14)18(3)11-6-4-10(5-7-11)15(20)21/h4-9H,1-3H3,(H,20,21)(H,16,17,19)
InChIKeyZYACJMCJLYYVHR-UHFFFAOYSA-N
XLogP2.36
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid with MolForge

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Related Compounds

4-[azetidin-3-yl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978540
3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 137015758
2-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]-N-(2-methylpropyl)acetamide
CID 137009906
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid
CID 136959248
4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972446
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 17368247
2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016019
3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016014
4-[cyclopropylmethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 137009222
4-[azepan-4-yl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136850118
4-[3-aminopropyl(propan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972556
2-(methylamino)-4-(N-methylanilino)-1H-pyrimidin-6-one
CID 137151006

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid (CID 136972403) is 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid is CC(C)c1nc(N(C)c2ccc(C(=O)O)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is ZYACJMCJLYYVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9(2)14-16-12(8-13(19)17-14)18(3)11-6-4-10(5-7-11)15(20)21/h4-9H,1-3H3,(H,20,21)(H,16,17,19).
What are the key properties of 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid?
4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 136972403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).