3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid

C12H13N3O3 — CID 91902040

IUPAC3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)C1=NCCCN1
InChIInChI=1S/C12H13N3O3/c16-11(10-13-5-2-6-14-10)15-9-4-1-3-8(7-9)12(17)18/h1,3-4,7H,2,5-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXQQKHHJAJGYKNA-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.72
Rot. Bonds3

About 3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid

3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid (PubChem CID 91902040) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid
PubChem CID91902040
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)C1=NCCCN1
InChIInChI=1S/C12H13N3O3/c16-11(10-13-5-2-6-14-10)15-9-4-1-3-8(7-9)12(17)18/h1,3-4,7H,2,5-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXQQKHHJAJGYKNA-UHFFFAOYSA-N
XLogP0.72
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902044
N-(3-acetamidophenyl)-4,5-dihydro-1H-imidazole-2-carboxamide
CID 540732
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
3-acetamido-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240480
N-(3-fluorophenyl)-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91900795
N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902357
N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902340
5-(4,5-dihydro-1H-imidazole-2-carbonylamino)-2-hydroxybenzoic acid
CID 91901926
N-naphthalen-2-yl-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91901954
3-[(3-aminopyridine-2-carbonyl)amino]benzoic acid
CID 104741844
1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride
CID 54612096
N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide
CID 173318243

Frequently Asked Questions

What is the IUPAC name of 3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid?
The IUPAC name of 3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid (CID 91902040) is 3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid.
What is the SMILES notation for 3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid?
The canonical SMILES for 3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid is O=C(Nc1cccc(C(=O)O)c1)C1=NCCCN1.
What is the InChIKey of 3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid?
The InChIKey is XQQKHHJAJGYKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-11(10-13-5-2-6-14-10)15-9-4-1-3-8(7-9)12(17)18/h1,3-4,7H,2,5-6H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid?
3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid is sourced from PubChem (CID 91902040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).