2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid

C13H15N5O3 — CID 114325207

IUPAC2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCCn1ccnc1)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H15N5O3/c19-12(20)10-1-2-15-11(7-10)8-17-13(21)16-4-6-18-5-3-14-9-18/h1-3,5,7,9H,4,6,8H2,(H,19,20)(H2,16,17,21)
InChIKeyOIOLUCBDFJNRBM-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.48
Rot. Bonds6

About 2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid

2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 114325207) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
PubChem CID114325207
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCCn1ccnc1)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H15N5O3/c19-12(20)10-1-2-15-11(7-10)8-17-13(21)16-4-6-18-5-3-14-9-18/h1-3,5,7,9H,4,6,8H2,(H,19,20)(H2,16,17,21)
InChIKeyOIOLUCBDFJNRBM-UHFFFAOYSA-N
XLogP0.48
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
CID 61461928
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 126755730
2-[(furan-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325057
2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325328
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404
2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 106403853
2-[(1,2-oxazol-5-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 106421045
2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 103510660
1-[(4-chloro-3-methylphenyl)methyl]-3-(2-imidazol-1-ylethyl)urea
CID 75521301
3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743387

Frequently Asked Questions

What is the IUPAC name of 2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid (CID 114325207) is 2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid is O=C(NCCn1ccnc1)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is OIOLUCBDFJNRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c19-12(20)10-1-2-15-11(7-10)8-17-13(21)16-4-6-18-5-3-14-9-18/h1-3,5,7,9H,4,6,8H2,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 289.30 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114325207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).