3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one

C18H24N6O2 — CID 56886253

IUPAC3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(CCC(=O)N2CCc3ncnc(NC4CC4)c3CC2)=NN1
InChIInChI=1S/C18H24N6O2/c25-16-5-3-13(22-23-16)4-6-17(26)24-9-7-14-15(8-10-24)19-11-20-18(14)21-12-1-2-12/h11-12H,1-10H2,(H,23,25)(H,19,20,21)
InChIKeyWXAJOFRPPMKYNA-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.02
Rot. Bonds5

About 3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 56886253) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID56886253
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(CCC(=O)N2CCc3ncnc(NC4CC4)c3CC2)=NN1
InChIInChI=1S/C18H24N6O2/c25-16-5-3-13(22-23-16)4-6-17(26)24-9-7-14-15(8-10-24)19-11-20-18(14)21-12-1-2-12/h11-12H,1-10H2,(H,23,25)(H,19,20,21)
InChIKeyWXAJOFRPPMKYNA-UHFFFAOYSA-N
XLogP1.02
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one with MolForge

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Related Compounds

4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
CID 56896948
5-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]-1,3-dihydroindol-2-one
CID 131690825
(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
CID 95896138
3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one
CID 42454819
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131684742
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone
CID 131684759
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 56888652
4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile
CID 97404910
methyl 4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)piperidine-1-carboxylate
CID 71857671
7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 70709500
(3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one
CID 95476481
(4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56884367

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one (CID 56886253) is 3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(CCC(=O)N2CCc3ncnc(NC4CC4)c3CC2)=NN1.
What is the InChIKey of 3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is WXAJOFRPPMKYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c25-16-5-3-13(22-23-16)4-6-17(26)24-9-7-14-15(8-10-24)19-11-20-18(14)21-12-1-2-12/h11-12H,1-10H2,(H,23,25)(H,19,20,21).
What are the key properties of 3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 356.43 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 56886253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).