6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one

C23H27N5OP2 — CID 170316690

IUPAC6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one
SMILESCCc1ccc(Cn2nc(-c3cnc(N4CC5(C4)CC(P)(P)C5)nc3)ccc2=O)cc1
InChIInChI=1S/C23H27N5OP2/c1-2-16-3-5-17(6-4-16)11-28-20(29)8-7-19(26-28)18-9-24-21(25-10-18)27-14-22(15-27)12-23(30,31)13-22/h3-10H,2,11-15,30-31H2,1H3
InChIKeyHABCZAHGHMLZDM-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.36
Rot. Bonds5

About 6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one

6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one (PubChem CID 170316690) has the molecular formula C23H27N5OP2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one
PubChem CID170316690
Molecular FormulaC23H27N5OP2
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one
SMILESCCc1ccc(Cn2nc(-c3cnc(N4CC5(C4)CC(P)(P)C5)nc3)ccc2=O)cc1
InChIInChI=1S/C23H27N5OP2/c1-2-16-3-5-17(6-4-16)11-28-20(29)8-7-19(26-28)18-9-24-21(25-10-18)27-14-22(15-27)12-23(30,31)13-22/h3-10H,2,11-15,30-31H2,1H3
InChIKeyHABCZAHGHMLZDM-UHFFFAOYSA-N
XLogP3.36
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethylphenyl)-2-(pyridin-2-ylmethyl)pyridazin-3-one
CID 40531976
2-benzyl-6-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyridazin-3-one
CID 163350553
6-(4-ethylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 121050859
6-(4-ethylphenyl)-2-(2-piperidin-1-ium-1-ylethyl)pyridazin-3-one
CID 7663375
6-(4-ethylphenyl)-2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 121051001
2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170316230
6-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one
CID 166605274
2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
CID 159697521
N-(4-chlorophenyl)-2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7663387
4-[1-[(4-chlorophenyl)methyl]-6-oxopyridazin-3-yl]benzamide
CID 148783053
2-[(3,4-dichlorophenyl)methyl]-6-phenylpyridazin-3-one
CID 8698921
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one
CID 121051013

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one?
The IUPAC name of 6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one (CID 170316690) is 6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one is CCc1ccc(Cn2nc(-c3cnc(N4CC5(C4)CC(P)(P)C5)nc3)ccc2=O)cc1.
What is the InChIKey of 6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one?
The InChIKey is HABCZAHGHMLZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OP2/c1-2-16-3-5-17(6-4-16)11-28-20(29)8-7-19(26-28)18-9-24-21(25-10-18)27-14-22(15-27)12-23(30,31)13-22/h3-10H,2,11-15,30-31H2,1H3.
What are the key properties of 6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one?
6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one has a molecular weight of 451.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 170316690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).