2-(pyrimidin-5-ylcarbamoyl)benzoic acid

C12H9N3O3 — CID 107587534

IUPAC2-(pyrimidin-5-ylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cncnc1
InChIInChI=1S/C12H9N3O3/c16-11(15-8-5-13-7-14-6-8)9-3-1-2-4-10(9)12(17)18/h1-7H,(H,15,16)(H,17,18)
InChIKeyUEOZDMYSTLLMHV-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.43
Rot. Bonds3

About 2-(pyrimidin-5-ylcarbamoyl)benzoic acid

2-(pyrimidin-5-ylcarbamoyl)benzoic acid (PubChem CID 107587534) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(pyrimidin-5-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(pyrimidin-5-ylcarbamoyl)benzoic acid
PubChem CID107587534
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name2-(pyrimidin-5-ylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cncnc1
InChIInChI=1S/C12H9N3O3/c16-11(15-8-5-13-7-14-6-8)9-3-1-2-4-10(9)12(17)18/h1-7H,(H,15,16)(H,17,18)
InChIKeyUEOZDMYSTLLMHV-UHFFFAOYSA-N
XLogP1.43
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-pyrimidin-5-ylbenzamide
CID 107587397
N-pyrimidin-5-ylbenzamide
CID 68971843
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 1008649
2-(pyrimidine-5-carbonylamino)benzoic acid
CID 110466857
CID 66717184
CID 66717184
2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]benzoic acid
CID 680540
2-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]benzoic acid
CID 60941938
2-chloro-N-pyrimidin-5-ylfuran-3-carboxamide
CID 106812415
2-[(5-chloropyrimidin-2-yl)carbamoyl]benzoic acid
CID 23797836
2-[[4-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 4544849
2-(ethylamino)-N-pyrimidin-5-ylpyridine-3-carboxamide
CID 107589901

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-5-ylcarbamoyl)benzoic acid?
The IUPAC name of 2-(pyrimidin-5-ylcarbamoyl)benzoic acid (CID 107587534) is 2-(pyrimidin-5-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(pyrimidin-5-ylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(pyrimidin-5-ylcarbamoyl)benzoic acid is O=C(O)c1ccccc1C(=O)Nc1cncnc1.
What is the InChIKey of 2-(pyrimidin-5-ylcarbamoyl)benzoic acid?
The InChIKey is UEOZDMYSTLLMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c16-11(15-8-5-13-7-14-6-8)9-3-1-2-4-10(9)12(17)18/h1-7H,(H,15,16)(H,17,18).
What are the key properties of 2-(pyrimidin-5-ylcarbamoyl)benzoic acid?
2-(pyrimidin-5-ylcarbamoyl)benzoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-5-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 107587534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).