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

C7H14N3+ — CID 5245701

IUPAC1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium
SMILESC1CNC2=[N+](C1)CCCN2
InChIInChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)/p+1
InChIKeyFVKFHMNJTHKMRX-UHFFFAOYSA-O
MW140.21 g/mol
LogP-0.66
Rot. Bonds

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

1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium (PubChem CID 5245701) has the molecular formula C7H14N3+ and a molecular weight of 140.21 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium.

Molecular Properties

Compound Name1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium
PubChem CID5245701
Molecular FormulaC7H14N3+
Molecular Weight140.21 g/mol
Exact Mass140.12
IUPAC Name1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium
SMILESC1CNC2=[N+](C1)CCCN2
InChIInChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)/p+1
InChIKeyFVKFHMNJTHKMRX-UHFFFAOYSA-O
XLogP-0.66
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium?
The IUPAC name of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium (CID 5245701) is 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium.
What is the SMILES notation for 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium?
The canonical SMILES for 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium is C1CNC2=[N+](C1)CCCN2.
What is the InChIKey of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium?
The InChIKey is FVKFHMNJTHKMRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)/p+1.
What are the key properties of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium?
1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium has a molecular weight of 140.21 g/mol, XLogP of -0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium is sourced from PubChem (CID 5245701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).