1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione

C21H38N6O2 — CID 166921558

IUPAC1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione
SMILESCC1CC(C)N2CN(C(=O)C(=O)N3CCC4(CC3)NC(C)CC(C)N4)CCC2N1
InChIInChI=1S/C21H38N6O2/c1-14-12-17(4)27-13-26(8-5-18(27)22-14)20(29)19(28)25-9-6-21(7-10-25)23-15(2)11-16(3)24-21/h14-18,22-24H,5-13H2,1-4H3
InChIKeyDOTICNDSZSIDOZ-UHFFFAOYSA-N
MW406.58 g/mol
LogP0.25
Rot. Bonds

About 1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione

1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione (PubChem CID 166921558) has the molecular formula C21H38N6O2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione
PubChem CID166921558
Molecular FormulaC21H38N6O2
Molecular Weight406.58 g/mol
Exact Mass406.31
IUPAC Name1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione
SMILESCC1CC(C)N2CN(C(=O)C(=O)N3CCC4(CC3)NC(C)CC(C)N4)CCC2N1
InChIInChI=1S/C21H38N6O2/c1-14-12-17(4)27-13-26(8-5-18(27)22-14)20(29)19(28)25-9-6-21(7-10-25)23-15(2)11-16(3)24-21/h14-18,22-24H,5-13H2,1-4H3
InChIKeyDOTICNDSZSIDOZ-UHFFFAOYSA-N
XLogP0.25
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione?
The IUPAC name of 1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione (CID 166921558) is 1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione?
The canonical SMILES for 1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione is CC1CC(C)N2CN(C(=O)C(=O)N3CCC4(CC3)NC(C)CC(C)N4)CCC2N1.
What is the InChIKey of 1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione?
The InChIKey is DOTICNDSZSIDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O2/c1-14-12-17(4)27-13-26(8-5-18(27)22-14)20(29)19(28)25-9-6-21(7-10-25)23-15(2)11-16(3)24-21/h14-18,22-24H,5-13H2,1-4H3.
What are the key properties of 1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione?
1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione has a molecular weight of 406.58 g/mol, XLogP of 0.25, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-1,2,3,4,6,8,9,9a-octahydropyrimido[1,6-a]pyrimidin-7-yl)-2-(2,4-dimethyl-1,5,9-triazaspiro[5.5]undecan-9-yl)ethane-1,2-dione is sourced from PubChem (CID 166921558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).