3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid

C18H21N3O4 — CID 137147737

IUPAC3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1c(C)nc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C18H21N3O4/c1-9-6-7-11(16(24)25)8-12(9)20-14(22)13-10(2)19-17(18(3,4)5)21-15(13)23/h6-8H,1-5H3,(H,20,22)(H,24,25)(H,19,21,23)
InChIKeyOIHWLLWGKRCSQK-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.63
Rot. Bonds3

About 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid

3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid (PubChem CID 137147737) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid
PubChem CID137147737
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1c(C)nc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C18H21N3O4/c1-9-6-7-11(16(24)25)8-12(9)20-14(22)13-10(2)19-17(18(3,4)5)21-15(13)23/h6-8H,1-5H3,(H,20,22)(H,24,25)(H,19,21,23)
InChIKeyOIHWLLWGKRCSQK-UHFFFAOYSA-N
XLogP2.63
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]benzoic acid
CID 115590008
3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid
CID 137031899
3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-5-(methoxymethyl)benzoic acid
CID 137066125
3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid
CID 119219452
4-methyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 28742531
4-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 43565594
3-[(2,6-dimethoxybenzoyl)amino]-4-methylbenzoic acid
CID 769955
3-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-4-methylbenzoic acid
CID 119219348
3-[(5-carboxy-2-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53271000
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
3-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylbenzoic acid
CID 107674655
4-methyl-3-(pyridine-2-carbonylamino)benzoic acid
CID 16771811

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid (CID 137147737) is 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1c(C)nc(C(C)(C)C)[nH]c1=O.
What is the InChIKey of 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid?
The InChIKey is OIHWLLWGKRCSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-9-6-7-11(16(24)25)8-12(9)20-14(22)13-10(2)19-17(18(3,4)5)21-15(13)23/h6-8H,1-5H3,(H,20,22)(H,24,25)(H,19,21,23).
What are the key properties of 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid?
3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid has a molecular weight of 343.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 137147737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).