3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid

C12H16N4O4 — CID 104743381

IUPAC3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid
SMILESCCN(CC(=O)NC)C(=O)Nc1cccnc1C(=O)O
InChIInChI=1S/C12H16N4O4/c1-3-16(7-9(17)13-2)12(20)15-8-5-4-6-14-10(8)11(18)19/h4-6H,3,7H2,1-2H3,(H,13,17)(H,15,20)(H,18,19)
InChIKeyDQDSHMHCJHORDG-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.38
Rot. Bonds5

About 3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid

3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid (PubChem CID 104743381) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid
PubChem CID104743381
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid
SMILESCCN(CC(=O)NC)C(=O)Nc1cccnc1C(=O)O
InChIInChI=1S/C12H16N4O4/c1-3-16(7-9(17)13-2)12(20)15-8-5-4-6-14-10(8)11(18)19/h4-6H,3,7H2,1-2H3,(H,13,17)(H,15,20)(H,18,19)
InChIKeyDQDSHMHCJHORDG-UHFFFAOYSA-N
XLogP0.38
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[ethyl(2-hydroxyethyl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 113447891
3-[[ethyl(furan-2-ylmethyl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 104743357
3-(dimethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104740545
3-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]pyridine-2-carboxylic acid
CID 113447883
3-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]pyridine-2-carboxylic acid
CID 104743271
3-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]pyridine-2-carboxylic acid
CID 104743126
3-[[cyclohexyl(ethyl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 104743197
3-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pyridine-2-carboxylic acid
CID 106917296
4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61449996
3-(methylamino)pyridine-2-carboxylic acid
CID 19779285
3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 113447890
3-(decanoylamino)pyridine-2-carboxylic acid
CID 104740091

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid (CID 104743381) is 3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid is CCN(CC(=O)NC)C(=O)Nc1cccnc1C(=O)O.
What is the InChIKey of 3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid?
The InChIKey is DQDSHMHCJHORDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-3-16(7-9(17)13-2)12(20)15-8-5-4-6-14-10(8)11(18)19/h4-6H,3,7H2,1-2H3,(H,13,17)(H,15,20)(H,18,19).
What are the key properties of 3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid?
3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 104743381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).