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

C21H24N10O — CID 71269082

IUPAC2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCn1nnc(-c2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cc2)n1
InChIInChI=1S/C21H24N10O/c1-2-31-28-18(26-29-31)14-7-9-15(10-8-14)23-19-17-16(13-22-27-20(17)32)24-21(25-19)30-11-5-3-4-6-12-30/h7-10,13H,2-6,11-12H2,1H3,(H,27,32)(H,23,24,25)
InChIKeyCZMLJVGPETYKEJ-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.51
Rot. Bonds5

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

2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71269082) has the molecular formula C21H24N10O and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID71269082
Molecular FormulaC21H24N10O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCn1nnc(-c2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cc2)n1
InChIInChI=1S/C21H24N10O/c1-2-31-28-18(26-29-31)14-7-9-15(10-8-14)23-19-17-16(13-22-27-20(17)32)24-21(25-19)30-11-5-3-4-6-12-30/h7-10,13H,2-6,11-12H2,1H3,(H,27,32)(H,23,24,25)
InChIKeyCZMLJVGPETYKEJ-UHFFFAOYSA-N
XLogP2.51
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-[4-[4-(2-ethyltetrazol-5-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269273
2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71268807
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947387
4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
CID 71268848
4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269177
4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71268967
2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269326
2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid
CID 71269050
4-[4-(6-azaspiro[2.5]octan-6-yl)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947353
2-[1-[4-[4-(diethylamino)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 142449586
2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269180
2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 135220398

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (CID 71269082) is 2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is CCn1nnc(-c2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cc2)n1.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is CZMLJVGPETYKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N10O/c1-2-31-28-18(26-29-31)14-7-9-15(10-8-14)23-19-17-16(13-22-27-20(17)32)24-21(25-19)30-11-5-3-4-6-12-30/h7-10,13H,2-6,11-12H2,1H3,(H,27,32)(H,23,24,25).
What are the key properties of 2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 432.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71269082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).