1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium

C15H30N3+ — CID 90228418

IUPAC1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium
SMILESCC(C)(C)N1CCC[N+]2=C1N(C(C)(C)C)CCC2
InChIInChI=1S/C15H30N3/c1-14(2,3)17-11-7-9-16-10-8-12-18(13(16)17)15(4,5)6/h7-12H2,1-6H3/q+1
InChIKeyOBJKIFMEIBERQY-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.36
Rot. Bonds

About 1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium

1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium (PubChem CID 90228418) has the molecular formula C15H30N3+ and a molecular weight of 252.43 g/mol. Its IUPAC name is 1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium.

Molecular Properties

Compound Name1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium
PubChem CID90228418
Molecular FormulaC15H30N3+
Molecular Weight252.43 g/mol
Exact Mass252.24
IUPAC Name1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium
SMILESCC(C)(C)N1CCC[N+]2=C1N(C(C)(C)C)CCC2
InChIInChI=1S/C15H30N3/c1-14(2,3)17-11-7-9-16-10-8-12-18(13(16)17)15(4,5)6/h7-12H2,1-6H3/q+1
InChIKeyOBJKIFMEIBERQY-UHFFFAOYSA-N
XLogP2.36
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium?
The IUPAC name of 1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium (CID 90228418) is 1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium.
What is the SMILES notation for 1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium?
The canonical SMILES for 1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium is CC(C)(C)N1CCC[N+]2=C1N(C(C)(C)C)CCC2.
What is the InChIKey of 1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium?
The InChIKey is OBJKIFMEIBERQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N3/c1-14(2,3)17-11-7-9-16-10-8-12-18(13(16)17)15(4,5)6/h7-12H2,1-6H3/q+1.
What are the key properties of 1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium?
1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium has a molecular weight of 252.43 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium is sourced from PubChem (CID 90228418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).