5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid

C13H19N5O3 — CID 83017675

IUPAC5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
SMILESCN1CCN(NC(=O)NCc2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C13H19N5O3/c1-17-4-6-18(7-5-17)16-13(21)15-9-10-2-3-11(12(19)20)14-8-10/h2-3,8H,4-7,9H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyVKCRGTYCFSNVMZ-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.26
Rot. Bonds4

About 5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid

5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 83017675) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
PubChem CID83017675
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
SMILESCN1CCN(NC(=O)NCc2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C13H19N5O3/c1-17-4-6-18(7-5-17)16-13(21)15-9-10-2-3-11(12(19)20)14-8-10/h2-3,8H,4-7,9H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyVKCRGTYCFSNVMZ-UHFFFAOYSA-N
XLogP-0.26
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(4-methylpiperazin-1-yl)urea
CID 107653207
5-[[(1-methylpyrazol-4-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81095436
5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81095921
5-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 113464038
5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096535
5-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096284
5-[[(5-methylpyrazine-2-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81100153
5-[(cyclobutylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81096105
5-[[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 106315685
5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 113465161
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid (CID 83017675) is 5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid is CN1CCN(NC(=O)NCc2ccc(C(=O)O)nc2)CC1.
What is the InChIKey of 5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid?
The InChIKey is VKCRGTYCFSNVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-17-4-6-18(7-5-17)16-13(21)15-9-10-2-3-11(12(19)20)14-8-10/h2-3,8H,4-7,9H2,1H3,(H,19,20)(H2,15,16,21).
What are the key properties of 5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid?
5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 83017675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).