2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid

C12H12N4O3 — CID 103510660

IUPAC2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
SMILESCn1cncc1C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H12N4O3/c1-16-7-13-6-10(16)11(17)15-5-9-4-8(12(18)19)2-3-14-9/h2-4,6-7H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyJIMWPRFBPFSLIA-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.44
Rot. Bonds4

About 2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid

2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid (PubChem CID 103510660) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
PubChem CID103510660
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
SMILESCn1cncc1C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H12N4O3/c1-16-7-13-6-10(16)11(17)15-5-9-4-8(12(18)19)2-3-14-9/h2-4,6-7H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyJIMWPRFBPFSLIA-UHFFFAOYSA-N
XLogP0.44
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1-ethylpyrrole-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324258
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324145
2-[[(3-hydroxy-4-methylbenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324060
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[[(3-fluoropyridine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324148
2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324244
2-[[(5-ethylthiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324276
2-[[(4-hydroxy-2-methylbenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 107670890
2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325207
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277490
2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324451

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid (CID 103510660) is 2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid is Cn1cncc1C(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is JIMWPRFBPFSLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-16-7-13-6-10(16)11(17)15-5-9-4-8(12(18)19)2-3-14-9/h2-4,6-7H,5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylimidazole-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 103510660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).