3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one

C18H16N6O2 — CID 131691024

IUPAC3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCc2ncnc(-c3ccncc3)c2CC1
InChIInChI=1S/C18H16N6O2/c25-16-2-1-15(22-23-16)18(26)24-9-5-13-14(6-10-24)20-11-21-17(13)12-3-7-19-8-4-12/h1-4,7-8,11H,5-6,9-10H2,(H,23,25)
InChIKeyYRJBUKFFZRMPOT-UHFFFAOYSA-N
MW348.37 g/mol
LogP0.86
Rot. Bonds2

About 3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one

3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one (PubChem CID 131691024) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one
PubChem CID131691024
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCc2ncnc(-c3ccncc3)c2CC1
InChIInChI=1S/C18H16N6O2/c25-16-2-1-15(22-23-16)18(26)24-9-5-13-14(6-10-24)20-11-21-17(13)12-3-7-19-8-4-12/h1-4,7-8,11H,5-6,9-10H2,(H,23,25)
InChIKeyYRJBUKFFZRMPOT-UHFFFAOYSA-N
XLogP0.86
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

3-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110803019
[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462077
pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857087
(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462066
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone
CID 97381402
3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one
CID 108743396
(6-ethyl-3-pyridinyl)-(4-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696809
(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462065
3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816351
1-(4-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131696807
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743589

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one (CID 131691024) is 3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCc2ncnc(-c3ccncc3)c2CC1.
What is the InChIKey of 3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one?
The InChIKey is YRJBUKFFZRMPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c25-16-2-1-15(22-23-16)18(26)24-9-5-13-14(6-10-24)20-11-21-17(13)12-3-7-19-8-4-12/h1-4,7-8,11H,5-6,9-10H2,(H,23,25).
What are the key properties of 3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one?
3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one has a molecular weight of 348.37 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one is sourced from PubChem (CID 131691024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).