1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium

C13H26N3+ — CID 140659230

IUPAC1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
SMILESCC(C)(C)CCN1CCC[N+]2=C1NCCC2
InChIInChI=1S/C13H25N3/c1-13(2,3)6-11-16-10-5-9-15-8-4-7-14-12(15)16/h4-11H2,1-3H3/p+1
InChIKeyKGAPXSZTHRAAFU-UHFFFAOYSA-O
MW224.37 g/mol
LogP1.49
Rot. Bonds2

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

1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium (PubChem CID 140659230) has the molecular formula C13H26N3+ and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
PubChem CID140659230
Molecular FormulaC13H26N3+
Molecular Weight224.37 g/mol
Exact Mass224.21
IUPAC Name1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
SMILESCC(C)(C)CCN1CCC[N+]2=C1NCCC2
InChIInChI=1S/C13H25N3/c1-13(2,3)6-11-16-10-5-9-15-8-4-7-14-12(15)16/h4-11H2,1-3H3/p+1
InChIKeyKGAPXSZTHRAAFU-UHFFFAOYSA-O
XLogP1.49
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.49
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

3,3,7,7-tetraethyl-4,6,8,9-tetrahydro-2H-pyrimido[1,2-a]pyrimidine
CID 101417808
N-ethyl-N-(3-methylbutyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 117758316
1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
CID 123783608
1-tert-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
CID 140659361
7-ethyl-3,3,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrimido[1,2-a]pyrimidine
CID 144325766
1-propyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
CID 168830772
2,2,8,8-Tetramethyl-1,3,4,6,7,9-hexahydropyrimido[1,2-a]pyrimidin-5-ium
CID 101738095
1-Butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine
CID 111158653
N,N-dibutyl-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
CID 114277183
N-(2,2,3,3-tetramethylbutyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 121859838
2-(3,3-Dimethylpyrrolidin-1-yl)-1,4,5,6-tetrahydropyrimidine
CID 130971858
N-(3,3-dimethylbutyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 131145257

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The IUPAC name of 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium (CID 140659230) is 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium is CC(C)(C)CCN1CCC[N+]2=C1NCCC2.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The InChIKey is KGAPXSZTHRAAFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25N3/c1-13(2,3)6-11-16-10-5-9-15-8-4-7-14-12(15)16/h4-11H2,1-3H3/p+1.
What are the key properties of 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium has a molecular weight of 224.37 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium is sourced from PubChem (CID 140659230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).