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

C9H18N3+ — CID 123783608

IUPAC1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
SMILESCCN1CCC[N+]2=C1NCCC2
InChIInChI=1S/C9H17N3/c1-2-11-7-4-8-12-6-3-5-10-9(11)12/h2-8H2,1H3/p+1
InChIKeyAAPJUEKLMYSSCH-UHFFFAOYSA-O
MW168.26 g/mol
LogP0.07
Rot. Bonds1

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

1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium (PubChem CID 123783608) has the molecular formula C9H18N3+ and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium.

Molecular Properties

Compound Name1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
PubChem CID123783608
Molecular FormulaC9H18N3+
Molecular Weight168.26 g/mol
Exact Mass168.15
IUPAC Name1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
SMILESCCN1CCC[N+]2=C1NCCC2
InChIInChI=1S/C9H17N3/c1-2-11-7-4-8-12-6-3-5-10-9(11)12/h2-8H2,1H3/p+1
InChIKeyAAPJUEKLMYSSCH-UHFFFAOYSA-O
XLogP0.07
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 50.07
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
2-(Ethylamino)-1,1-dimethyl-1,4,5,6-tetrahydropyrimidin-1-ium chloride
CID 15884328
N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine
CID 3290336
[1-[3-(ethylamino)propyl]-5,6-dihydro-4H-pyrimidin-2-yl]cyanamide
CID 18340112
1,2,3-Triethyl-1-propylguanidine
CID 23281967
1-methyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-1-ium
CID 40432412
1,1,2,3-Tetrapropylguanidine
CID 54114030
3,3,7,7-tetramethyl-4,6,8,9-tetrahydro-2H-pyrimido[1,2-a]pyrimidine
CID 66729518
guanidine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 89510839
1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-N-methylmethanamine
CID 137448248

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The IUPAC name of 1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium (CID 123783608) is 1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium.
What is the SMILES notation for 1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The canonical SMILES for 1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium is CCN1CCC[N+]2=C1NCCC2.
What is the InChIKey of 1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
The InChIKey is AAPJUEKLMYSSCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N3/c1-2-11-7-4-8-12-6-3-5-10-9(11)12/h2-8H2,1H3/p+1.
What are the key properties of 1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?
1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium has a molecular weight of 168.26 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium is sourced from PubChem (CID 123783608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).