2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid

C14H14N4O3 — CID 114325097

IUPAC2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCc1ccncc1)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C14H14N4O3/c19-13(20)11-3-6-16-12(7-11)9-18-14(21)17-8-10-1-4-15-5-2-10/h1-7H,8-9H2,(H,19,20)(H2,17,18,21)
InChIKeyCSPJXJGEURARAN-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.17
Rot. Bonds5

About 2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid

2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 114325097) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
PubChem CID114325097
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCc1ccncc1)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C14H14N4O3/c19-13(20)11-3-6-16-12(7-11)9-18-14(21)17-8-10-1-4-15-5-2-10/h1-7H,8-9H2,(H,19,20)(H2,17,18,21)
InChIKeyCSPJXJGEURARAN-UHFFFAOYSA-N
XLogP1.17
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404
2-[(1,2-oxazol-5-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 106421045
2-[(furan-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325057
2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277661
2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113466776
2-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325221
2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325207
2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325102
2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325328
2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277665
2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 106403853

Frequently Asked Questions

What is the IUPAC name of 2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid (CID 114325097) is 2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid is O=C(NCc1ccncc1)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is CSPJXJGEURARAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-13(20)11-3-6-16-12(7-11)9-18-14(21)17-8-10-1-4-15-5-2-10/h1-7H,8-9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114325097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).