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

C7H14BrN3 — CID 139194776

IUPAC1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide
SMILESC1CNC2=[N+](C1)CCCN2.[Br-]
InChIInChI=1S/C7H13N3.BrH/c1-3-8-7-9-4-2-6-10(7)5-1;/h1-6H2,(H,8,9);1H
InChIKeyPHLLLVJIRQZHNM-UHFFFAOYSA-N
MW220.11 g/mol
LogP-3.65
Rot. Bonds

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

1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide (PubChem CID 139194776) has the molecular formula C7H14BrN3 and a molecular weight of 220.11 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide.

Molecular Properties

Compound Name1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide
PubChem CID139194776
Molecular FormulaC7H14BrN3
Molecular Weight220.11 g/mol
Exact Mass219.04
IUPAC Name1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide
SMILESC1CNC2=[N+](C1)CCCN2.[Br-]
InChIInChI=1S/C7H13N3.BrH/c1-3-8-7-9-4-2-6-10(7)5-1;/h1-6H2,(H,8,9);1H
InChIKeyPHLLLVJIRQZHNM-UHFFFAOYSA-N
XLogP-3.65
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 5-3.65
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 bromide?
The IUPAC name of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide (CID 139194776) is 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide.
What is the SMILES notation for 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide?
The canonical SMILES for 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide is C1CNC2=[N+](C1)CCCN2.[Br-].
What is the InChIKey of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide?
The InChIKey is PHLLLVJIRQZHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3.BrH/c1-3-8-7-9-4-2-6-10(7)5-1;/h1-6H2,(H,8,9);1H.
What are the key properties of 1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide?
1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium bromide has a molecular weight of 220.11 g/mol, XLogP of -3.65, 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 bromide is sourced from PubChem (CID 139194776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).