5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid

C13H16N4O3 — CID 81095741

IUPAC5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCC(CC#N)N(C)C(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C13H16N4O3/c1-9(5-6-14)17(2)13(20)16-8-10-3-4-11(12(18)19)15-7-10/h3-4,7,9H,5,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyXIYXEVPXTGKAPL-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.22
Rot. Bonds5

About 5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid

5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 81095741) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID81095741
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCC(CC#N)N(C)C(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C13H16N4O3/c1-9(5-6-14)17(2)13(20)16-8-10-3-4-11(12(18)19)15-7-10/h3-4,7,9H,5,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyXIYXEVPXTGKAPL-UHFFFAOYSA-N
XLogP1.22
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 55175516
5-[[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81096531
5-[[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81095837
N-(1-cyanopropan-2-yl)-N-methyl-5-(methylamino)pyridine-2-carboxamide
CID 104641279
5-[[[(2R)-2-aminopropanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81100486
2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid
CID 55139938
5-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81096018
5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81098482
5-[(3-aminobutanoylamino)methyl]pyridine-2-carboxylic acid
CID 81100485
3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76988422
5-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81095514

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid (CID 81095741) is 5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid is CC(CC#N)N(C)C(=O)NCc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is XIYXEVPXTGKAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(5-6-14)17(2)13(20)16-8-10-3-4-11(12(18)19)15-7-10/h3-4,7,9H,5,8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid?
5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81095741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).