2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid

C12H12N4O4 — CID 114325404

IUPAC2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)ccn1)NCc1ccon1
InChIInChI=1S/C12H12N4O4/c17-11(18)8-1-3-13-10(5-8)7-15-12(19)14-6-9-2-4-20-16-9/h1-5H,6-7H2,(H,17,18)(H2,14,15,19)
InChIKeyHLDYCZQKWZLMEC-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.77
Rot. Bonds5

About 2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid

2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 114325404) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
PubChem CID114325404
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)ccn1)NCc1ccon1
InChIInChI=1S/C12H12N4O4/c17-11(18)8-1-3-13-10(5-8)7-15-12(19)14-6-9-2-4-20-16-9/h1-5H,6-7H2,(H,17,18)(H2,14,15,19)
InChIKeyHLDYCZQKWZLMEC-UHFFFAOYSA-N
XLogP0.77
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[(1,2-oxazol-5-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 106421045
2-[(furan-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325057
3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177747
2-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325221
2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 106403853
2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277661
2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113466776
2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325102
2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325328
1-amino-3-(1,2-oxazol-3-ylmethyl)urea
CID 81177768

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid (CID 114325404) is 2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid is O=C(NCc1cc(C(=O)O)ccn1)NCc1ccon1.
What is the InChIKey of 2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is HLDYCZQKWZLMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c17-11(18)8-1-3-13-10(5-8)7-15-12(19)14-6-9-2-4-20-16-9/h1-5H,6-7H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114325404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).