2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid

C13H12N4O3 — CID 107589243

IUPAC2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
SMILESCc1ccc(NC(=O)Nc2cncnc2)cc1C(=O)O
InChIInChI=1S/C13H12N4O3/c1-8-2-3-9(4-11(8)12(18)19)16-13(20)17-10-5-14-7-15-6-10/h2-7H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyBEFYUVYUOJAMHT-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.13
Rot. Bonds3

About 2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid

2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid (PubChem CID 107589243) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
PubChem CID107589243
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
SMILESCc1ccc(NC(=O)Nc2cncnc2)cc1C(=O)O
InChIInChI=1S/C13H12N4O3/c1-8-2-3-9(4-11(8)12(18)19)16-13(20)17-10-5-14-7-15-6-10/h2-7H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyBEFYUVYUOJAMHT-UHFFFAOYSA-N
XLogP2.13
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589277
5-[(4-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 63653506
5-[(2,5-dimethylbenzoyl)amino]-2-methylbenzoic acid
CID 63653663
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid
CID 63652843
5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513291
2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid
CID 107796272
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523520
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 55245402
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 82877012

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid (CID 107589243) is 2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid is Cc1ccc(NC(=O)Nc2cncnc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
The InChIKey is BEFYUVYUOJAMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8-2-3-9(4-11(8)12(18)19)16-13(20)17-10-5-14-7-15-6-10/h2-7H,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107589243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).