5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid

C13H16N4O3 — CID 63157995

IUPAC5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid
SMILESCCN(CC(C)C#N)C(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C13H16N4O3/c1-3-17(8-9(2)5-14)13(20)16-11-4-10(12(18)19)6-15-7-11/h4,6-7,9H,3,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyDMIXYOYKUUBZEC-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.79
Rot. Bonds5

About 5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid

5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid (PubChem CID 63157995) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid
PubChem CID63157995
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid
SMILESCCN(CC(C)C#N)C(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C13H16N4O3/c1-3-17(8-9(2)5-14)13(20)16-11-4-10(12(18)19)6-15-7-11/h4,6-7,9H,3,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyDMIXYOYKUUBZEC-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 115296818
4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide
CID 94205574
5-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pyridine-3-carboxylic acid
CID 106917226
N-(2-cyanopropyl)-N-ethyl-5-hydroxypyridine-3-carboxamide
CID 63861022
5-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63157492
5-[[2-(dimethylamino)ethyl-propylcarbamoyl]amino]pyridine-3-carboxylic acid
CID 63157858
5-[[methyl(3-methylbutyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158131
5-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158042
5-[[(2-methoxy-2-oxoethyl)-propylcarbamoyl]amino]pyridine-3-carboxylic acid
CID 63157676
5-[[ethyl(furan-2-ylmethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158037
1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 99715508
3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea
CID 55028671

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid (CID 63157995) is 5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid is CCN(CC(C)C#N)C(=O)Nc1cncc(C(=O)O)c1.
What is the InChIKey of 5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is DMIXYOYKUUBZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-17(8-9(2)5-14)13(20)16-11-4-10(12(18)19)6-15-7-11/h4,6-7,9H,3,8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid?
5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 63157995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).