1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium

C11H22N3+ — CID 140659361

IUPAC1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
SMILESCC(C)(C)N1CCC[N+]2=C1NCCC2
InChIInChI=1S/C11H21N3/c1-11(2,3)14-9-5-8-13-7-4-6-12-10(13)14/h4-9H2,1-3H3/p+1
InChIKeyGMIDQSWQUMCQAA-UHFFFAOYSA-O
MW196.32 g/mol
LogP0.85
Rot. Bonds

About 1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium

1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium (PubChem CID 140659361) has the molecular formula C11H22N3+ and a molecular weight of 196.32 g/mol. Its IUPAC name is 1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium.

Molecular Properties

Compound Name1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
PubChem CID140659361
Molecular FormulaC11H22N3+
Molecular Weight196.32 g/mol
Exact Mass196.18
IUPAC Name1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
SMILESCC(C)(C)N1CCC[N+]2=C1NCCC2
InChIInChI=1S/C11H21N3/c1-11(2,3)14-9-5-8-13-7-4-6-12-10(13)14/h4-9H2,1-3H3/p+1
InChIKeyGMIDQSWQUMCQAA-UHFFFAOYSA-O
XLogP0.85
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,6,7,8,9-Octahydropyrimido[1,2-a]pyrimidin-5-ium
CID 5245701
1,2,3,4,6,7,8,9-Octahydropyrimido[1,2-a]pyrimidin-5-ium chloride
CID 133631683
1,2,3,4,6,7,8,9-Octahydropyrimido[1,2-a]pyrimidin-5-ium bromide
CID 139194776
1-methyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-1-ium
CID 40432412
N-tert-butyl-N-methyl-1,4,5,6-tetrahydropyrimidin-2-amine
CID 58319950
N-tert-butyl-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 58320111
N-tert-butyl-1,4,5,6-tetrahydropyrimidin-2-amine
CID 60123556
1,9-Ditert-butyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium
CID 90228418
1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
CID 123783608
N-(2-methylbutan-2-yl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 130765697
1-tert-butyl-N-methyl-1,3-diazinan-2-imine
CID 135975666
1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
CID 140659230

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The IUPAC name of 1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium (CID 140659361) is 1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium.
What is the SMILES notation for 1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The canonical SMILES for 1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium is CC(C)(C)N1CCC[N+]2=C1NCCC2.
What is the InChIKey of 1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The InChIKey is GMIDQSWQUMCQAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21N3/c1-11(2,3)14-9-5-8-13-7-4-6-12-10(13)14/h4-9H2,1-3H3/p+1.
What are the key properties of 1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium has a molecular weight of 196.32 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium is sourced from PubChem (CID 140659361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).