3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid

C12H13N5O3 — CID 104743387

IUPAC3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid
SMILESO=C(NCCn1ccnc1)Nc1cccnc1C(=O)O
InChIInChI=1S/C12H13N5O3/c18-11(19)10-9(2-1-3-14-10)16-12(20)15-5-7-17-6-4-13-8-17/h1-4,6,8H,5,7H2,(H,18,19)(H2,15,16,20)
InChIKeyOZVJBKLLGDOLOA-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.80
Rot. Bonds5

About 3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid

3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid (PubChem CID 104743387) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid
PubChem CID104743387
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid
SMILESO=C(NCCn1ccnc1)Nc1cccnc1C(=O)O
InChIInChI=1S/C12H13N5O3/c18-11(19)10-9(2-1-3-14-10)16-12(20)15-5-7-17-6-4-13-8-17/h1-4,6,8H,5,7H2,(H,18,19)(H2,15,16,20)
InChIKeyOZVJBKLLGDOLOA-UHFFFAOYSA-N
XLogP0.80
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-pyrrolidin-1-ylpropylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743602
4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
CID 61461928
3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743655
2-(3-imidazol-1-ylpropylcarbamoyl)pyridine-3-carboxylic acid
CID 19155028
3-(2-pyridin-2-ylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743183
1-(2,5-difluorophenyl)-3-(2-imidazol-1-ylethyl)urea
CID 47032101
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461800
1-(2,3-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 47032146
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid
CID 104743648
1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea
CID 99840821
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
3-(pyridin-3-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743150

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid?
The IUPAC name of 3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid (CID 104743387) is 3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid is O=C(NCCn1ccnc1)Nc1cccnc1C(=O)O.
What is the InChIKey of 3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid?
The InChIKey is OZVJBKLLGDOLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c18-11(19)10-9(2-1-3-14-10)16-12(20)15-5-7-17-6-4-13-8-17/h1-4,6,8H,5,7H2,(H,18,19)(H2,15,16,20).
What are the key properties of 3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid?
3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid has a molecular weight of 275.27 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 104743387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).