2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one

C19H30N6O2 — CID 138375628

IUPAC2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one
SMILESCOc1cccc(NC2NC(N3CCCCCC3)NC3CNNC(=O)C32)c1
InChIInChI=1S/C19H30N6O2/c1-27-14-8-6-7-13(11-14)21-17-16-15(12-20-24-18(16)26)22-19(23-17)25-9-4-2-3-5-10-25/h6-8,11,15-17,19-23H,2-5,9-10,12H2,1H3,(H,24,26)
InChIKeyJFMISSJSNKKMSQ-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.40
Rot. Bonds4

About 2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one

2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 138375628) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID138375628
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one
SMILESCOc1cccc(NC2NC(N3CCCCCC3)NC3CNNC(=O)C32)c1
InChIInChI=1S/C19H30N6O2/c1-27-14-8-6-7-13(11-14)21-17-16-15(12-20-24-18(16)26)22-19(23-17)25-9-4-2-3-5-10-25/h6-8,11,15-17,19-23H,2-5,9-10,12H2,1H3,(H,24,26)
InChIKeyJFMISSJSNKKMSQ-UHFFFAOYSA-N
XLogP0.40
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one with MolForge

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Related Compounds

2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione
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1-(4-bromophenyl)-3-(3-methoxyanilino)pyrrolidin-2-one
CID 122515859
N-(3-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470767
(3R)-3-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 27523345
N-[2-(azepan-1-yl)ethyl]-3-methoxyaniline
CID 54807048
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
3-methoxy-N-(2-piperidin-2-ylcyclopentyl)aniline
CID 79545058
[4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate
CID 174777438
3-methoxy-N-[(1S,2S)-2-methylcyclopentyl]aniline
CID 96923143
trans-(1S,2S)-2-(3-methoxyanilino)cyclopentan-1-ol
CID 93345904
2-(3-methoxyanilino)-1-piperidin-1-ylpropan-1-one
CID 43083385
N-(3-methoxyphenyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102944

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one (CID 138375628) is 2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one is COc1cccc(NC2NC(N3CCCCCC3)NC3CNNC(=O)C32)c1.
What is the InChIKey of 2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is JFMISSJSNKKMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-27-14-8-6-7-13(11-14)21-17-16-15(12-20-24-18(16)26)22-19(23-17)25-9-4-2-3-5-10-25/h6-8,11,15-17,19-23H,2-5,9-10,12H2,1H3,(H,24,26).
What are the key properties of 2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one?
2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 374.49 g/mol, XLogP of 0.40, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-(3-methoxyanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 138375628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).