1,2,5,8-tetrahydroquinazolin-3-ium

C8H11N2+ — CID 173072544

IUPAC1,2,5,8-tetrahydroquinazolin-3-ium
SMILESC1=CCC2=C(C=[NH+]CN2)C1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-2,5,10H,3-4,6H2/p+1
InChIKeyDRKPSIKPIUXHBH-UHFFFAOYSA-O
MW135.19 g/mol
LogP-0.70
Rot. Bonds

About 1,2,5,8-tetrahydroquinazolin-3-ium

1,2,5,8-tetrahydroquinazolin-3-ium (PubChem CID 173072544) has the molecular formula C8H11N2+ and a molecular weight of 135.19 g/mol. Its IUPAC name is 1,2,5,8-tetrahydroquinazolin-3-ium.

Molecular Properties

Compound Name1,2,5,8-tetrahydroquinazolin-3-ium
PubChem CID173072544
Molecular FormulaC8H11N2+
Molecular Weight135.19 g/mol
Exact Mass135.09
IUPAC Name1,2,5,8-tetrahydroquinazolin-3-ium
SMILESC1=CCC2=C(C=[NH+]CN2)C1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-2,5,10H,3-4,6H2/p+1
InChIKeyDRKPSIKPIUXHBH-UHFFFAOYSA-O
XLogP-0.70
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,4a,8a-Tetrahydropyrido[2,3-d]pyrimidine
CID 21838631
1,2,6,8a-Tetrahydroquinazoline
CID 91089711
2,5-dihydro-1H-pyrrolo[3,2-h]quinazoline
CID 118072746
2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
CID 123482796
Ethane;1,2,6,7-tetrahydroquinazoline
CID 143195739
1,2,6,7-Tetrahydroquinazoline
CID 143195740
2-Methyl-1,2,5,6-tetrahydroquinazoline
CID 143224358
1,2,7,8-Tetrahydroquinazoline
CID 154082159
N,8a-dimethyl-8H-1,8-naphthyridin-3-amine
CID 155052951
5-methyl-N-[1-(2-methylcyclohexa-1,5-dien-1-yl)ethenyl]-2,3-dihydropyridin-2-amine
CID 169690362
1,4,7,8-Tetrahydro-1,6-naphthyridin-6-ium
CID 173071694
1,4,7,8-Tetrahydro-1,6-naphthyridine
CID 173071695

Frequently Asked Questions

What is the IUPAC name of 1,2,5,8-tetrahydroquinazolin-3-ium?
The IUPAC name of 1,2,5,8-tetrahydroquinazolin-3-ium (CID 173072544) is 1,2,5,8-tetrahydroquinazolin-3-ium.
What is the SMILES notation for 1,2,5,8-tetrahydroquinazolin-3-ium?
The canonical SMILES for 1,2,5,8-tetrahydroquinazolin-3-ium is C1=CCC2=C(C=[NH+]CN2)C1.
What is the InChIKey of 1,2,5,8-tetrahydroquinazolin-3-ium?
The InChIKey is DRKPSIKPIUXHBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-2,5,10H,3-4,6H2/p+1.
What are the key properties of 1,2,5,8-tetrahydroquinazolin-3-ium?
1,2,5,8-tetrahydroquinazolin-3-ium has a molecular weight of 135.19 g/mol, XLogP of -0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,8-tetrahydroquinazolin-3-ium is sourced from PubChem (CID 173072544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).