5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid

C12H16N4O4 — CID 81096535

IUPAC5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
SMILESCNC(=O)CCNC(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C12H16N4O4/c1-13-10(17)4-5-14-12(20)16-7-8-2-3-9(11(18)19)15-6-8/h2-3,6H,4-5,7H2,1H3,(H,13,17)(H,18,19)(H2,14,16,20)
InChIKeyHAZXONPCMUGQDI-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.28
Rot. Bonds6

About 5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid

5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 81096535) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
PubChem CID81096535
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
SMILESCNC(=O)CCNC(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C12H16N4O4/c1-13-10(17)4-5-14-12(20)16-7-8-2-3-9(11(18)19)15-6-8/h2-3,6H,4-5,7H2,1H3,(H,13,17)(H,18,19)(H2,14,16,20)
InChIKeyHAZXONPCMUGQDI-UHFFFAOYSA-N
XLogP-0.28
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 106238714
5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090732
5-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096284
5-[(3-sulfamoylpropylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090654
5-[(2-thiophen-3-ylethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090537
5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81095921
5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 113465161
5-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 113464038
5-[[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81095512
5-[(2-pyrazol-1-ylethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090461
5-[(octanoylamino)methyl]pyridine-2-carboxylic acid
CID 81099659
5-[(2-but-3-enoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 106404852

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid (CID 81096535) is 5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid is CNC(=O)CCNC(=O)NCc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid?
The InChIKey is HAZXONPCMUGQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-13-10(17)4-5-14-12(20)16-7-8-2-3-9(11(18)19)15-6-8/h2-3,6H,4-5,7H2,1H3,(H,13,17)(H,18,19)(H2,14,16,20).
What are the key properties of 5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid?
5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of -0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81096535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).