2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one

C21H26N6O4 — CID 71269326

IUPAC2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCOc1cc(Nc2nc(N3CCCCCC3)nc3cn[nH]c(=O)c23)cc(OC)c1OC
InChIInChI=1S/C21H26N6O4/c1-29-15-10-13(11-16(30-2)18(15)31-3)23-19-17-14(12-22-26-20(17)28)24-21(25-19)27-8-6-4-5-7-9-27/h10-12H,4-9H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyIXGXLAOQJCLGBO-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.86
Rot. Bonds6

About 2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one

2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71269326) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID71269326
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCOc1cc(Nc2nc(N3CCCCCC3)nc3cn[nH]c(=O)c23)cc(OC)c1OC
InChIInChI=1S/C21H26N6O4/c1-29-15-10-13(11-16(30-2)18(15)31-3)23-19-17-14(12-22-26-20(17)28)24-21(25-19)27-8-6-4-5-7-9-27/h10-12H,4-9H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyIXGXLAOQJCLGBO-UHFFFAOYSA-N
XLogP2.86
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one (CID 71269326) is 2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one is COc1cc(Nc2nc(N3CCCCCC3)nc3cn[nH]c(=O)c23)cc(OC)c1OC.
What is the InChIKey of 2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is IXGXLAOQJCLGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-29-15-10-13(11-16(30-2)18(15)31-3)23-19-17-14(12-22-26-20(17)28)24-21(25-19)27-8-6-4-5-7-9-27/h10-12H,4-9H2,1-3H3,(H,26,28)(H,23,24,25).
What are the key properties of 2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one?
2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 426.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71269326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).