3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid

C19H15N3O3 — CID 164614801

IUPAC3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3cncnc3)c2)cc1
InChIInChI=1S/C19H15N3O3/c1-12-2-4-13(5-3-12)18(23)22-17-7-14(6-15(8-17)19(24)25)16-9-20-11-21-10-16/h2-11H,1H3,(H,22,23)(H,24,25)
InChIKeyNIOLHQAJUNMJGI-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.40
Rot. Bonds4

About 3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid

3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid (PubChem CID 164614801) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid
PubChem CID164614801
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3cncnc3)c2)cc1
InChIInChI=1S/C19H15N3O3/c1-12-2-4-13(5-3-12)18(23)22-17-7-14(6-15(8-17)19(24)25)16-9-20-11-21-10-16/h2-11H,1H3,(H,22,23)(H,24,25)
InChIKeyNIOLHQAJUNMJGI-UHFFFAOYSA-N
XLogP3.40
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
3-((6-(2,6-Dichlorophenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)benzoic acid
CID 5327916
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-[(2-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647260
3-{[2-(Phenylamino)pyrimidin-4-yl]amino}naphthalene-2-carboxylic acid
CID 23647267
2-{[5-Fluoro-2-(phenylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647269
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
Bisanilinopyrimidine, 3r
CID 70702129
4-(5-Heptylpyrimidin-2-yl)benzoic acid
CID 13765519

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid?
The IUPAC name of 3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid (CID 164614801) is 3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid.
What is the SMILES notation for 3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid?
The canonical SMILES for 3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3cncnc3)c2)cc1.
What is the InChIKey of 3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid?
The InChIKey is NIOLHQAJUNMJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-12-2-4-13(5-3-12)18(23)22-17-7-14(6-15(8-17)19(24)25)16-9-20-11-21-10-16/h2-11H,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid?
3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid has a molecular weight of 333.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylbenzoyl)amino]-5-pyrimidin-5-ylbenzoic acid is sourced from PubChem (CID 164614801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).