N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide

C13H18N4O3 — CID 63271354

IUPACN-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
SMILESCc1c(C)c(=O)n(CCC(=O)N(C)CCC#N)[nH]c1=O
InChIInChI=1S/C13H18N4O3/c1-9-10(2)13(20)17(15-12(9)19)8-5-11(18)16(3)7-4-6-14/h4-5,7-8H2,1-3H3,(H,15,19)
InChIKeyGXKJJPGNTVOTSU-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.08
Rot. Bonds5

About N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide

N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide (PubChem CID 63271354) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
PubChem CID63271354
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC NameN-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
SMILESCc1c(C)c(=O)n(CCC(=O)N(C)CCC#N)[nH]c1=O
InChIInChI=1S/C13H18N4O3/c1-9-10(2)13(20)17(15-12(9)19)8-5-11(18)16(3)7-4-6-14/h4-5,7-8H2,1-3H3,(H,15,19)
InChIKeyGXKJJPGNTVOTSU-UHFFFAOYSA-N
XLogP-0.08
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide (CID 63271354) is N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide is Cc1c(C)c(=O)n(CCC(=O)N(C)CCC#N)[nH]c1=O.
What is the InChIKey of N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide?
The InChIKey is GXKJJPGNTVOTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9-10(2)13(20)17(15-12(9)19)8-5-11(18)16(3)7-4-6-14/h4-5,7-8H2,1-3H3,(H,15,19).
What are the key properties of N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide?
N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide has a molecular weight of 278.31 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide is sourced from PubChem (CID 63271354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).