2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

C24H33N7O2 — CID 71268807

IUPAC2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCN(CC)CCOc1ccc(Nc2nc(N3CCCCCC3)nc3cn[nH]c(=O)c23)cc1
InChIInChI=1S/C24H33N7O2/c1-3-30(4-2)15-16-33-19-11-9-18(10-12-19)26-22-21-20(17-25-29-23(21)32)27-24(28-22)31-13-7-5-6-8-14-31/h9-12,17H,3-8,13-16H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyPYLOBWHIDAVZTO-UHFFFAOYSA-N
MW451.58 g/mol
LogP3.56
Rot. Bonds9

About 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71268807) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID71268807
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCN(CC)CCOc1ccc(Nc2nc(N3CCCCCC3)nc3cn[nH]c(=O)c23)cc1
InChIInChI=1S/C24H33N7O2/c1-3-30(4-2)15-16-33-19-11-9-18(10-12-19)26-22-21-20(17-25-29-23(21)32)27-24(28-22)31-13-7-5-6-8-14-31/h9-12,17H,3-8,13-16H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyPYLOBWHIDAVZTO-UHFFFAOYSA-N
XLogP3.56
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (CID 71268807) is 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is CCN(CC)CCOc1ccc(Nc2nc(N3CCCCCC3)nc3cn[nH]c(=O)c23)cc1.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is PYLOBWHIDAVZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-3-30(4-2)15-16-33-19-11-9-18(10-12-19)26-22-21-20(17-25-29-23(21)32)27-24(28-22)31-13-7-5-6-8-14-31/h9-12,17H,3-8,13-16H2,1-2H3,(H,29,32)(H,26,27,28).
What are the key properties of 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 451.58 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71268807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).