2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid

C13H18N4O4 — CID 106916966

IUPAC2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCNC(=O)CCN(C)C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H18N4O4/c1-14-11(18)4-6-17(2)13(21)16-8-10-7-9(12(19)20)3-5-15-10/h3,5,7H,4,6,8H2,1-2H3,(H,14,18)(H,16,21)(H,19,20)
InChIKeyPWUWCOKSQYLSMW-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.06
Rot. Bonds6

About 2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid

2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 106916966) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid
PubChem CID106916966
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCNC(=O)CCN(C)C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H18N4O4/c1-14-11(18)4-6-17(2)13(21)16-8-10-7-9(12(19)20)3-5-15-10/h3,5,7H,4,6,8H2,1-2H3,(H,14,18)(H,16,21)(H,19,20)
InChIKeyPWUWCOKSQYLSMW-UHFFFAOYSA-N
XLogP0.06
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid (CID 106916966) is 2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid is CNC(=O)CCN(C)C(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is PWUWCOKSQYLSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-14-11(18)4-6-17(2)13(21)16-8-10-7-9(12(19)20)3-5-15-10/h3,5,7H,4,6,8H2,1-2H3,(H,14,18)(H,16,21)(H,19,20).
What are the key properties of 2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid?
2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 106916966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).