1,2,4a,5,6,8a-hexahydroquinazoline

C8H12N2 — CID 91027361

IUPAC1,2,4a,5,6,8a-hexahydroquinazoline
SMILESC1=CC2NCN=CC2CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4-5,7-8,10H,1,3,6H2
InChIKeyGIHSIRFXHZCENE-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.95
Rot. Bonds

About 1,2,4a,5,6,8a-hexahydroquinazoline

1,2,4a,5,6,8a-hexahydroquinazoline (PubChem CID 91027361) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 1,2,4a,5,6,8a-hexahydroquinazoline.

Molecular Properties

Compound Name1,2,4a,5,6,8a-hexahydroquinazoline
PubChem CID91027361
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name1,2,4a,5,6,8a-hexahydroquinazoline
SMILESC1=CC2NCN=CC2CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4-5,7-8,10H,1,3,6H2
InChIKeyGIHSIRFXHZCENE-UHFFFAOYSA-N
XLogP0.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
CID 19780221
2,3,4,4a,5,6-Hexahydroquinazoline
CID 53696514
2,3,4,4a,5,8-Hexahydroquinazoline
CID 57219414
1,2,4a,8a-Tetrahydroquinazoline
CID 66724479
2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine
CID 68654109
2,5,6-Tris(prop-2-enyl)-1,2,5,6-tetrahydropyrimidine
CID 70521654
4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole
CID 70598780
1,2,4a,5,6,8a-Hexahydro-1,7-naphthyridine
CID 90701591
1,2,4a,7,8,8a-Hexahydroquinazoline
CID 90880991
2,3,4,4a,7,8-Hexahydroquinazoline
CID 90943850
1,2,6,7,8,8a-Hexahydroquinazoline
CID 90970224
1,2,4a,5,8,8a-Hexahydroquinazoline
CID 91186058

Frequently Asked Questions

What is the IUPAC name of 1,2,4a,5,6,8a-hexahydroquinazoline?
The IUPAC name of 1,2,4a,5,6,8a-hexahydroquinazoline (CID 91027361) is 1,2,4a,5,6,8a-hexahydroquinazoline.
What is the SMILES notation for 1,2,4a,5,6,8a-hexahydroquinazoline?
The canonical SMILES for 1,2,4a,5,6,8a-hexahydroquinazoline is C1=CC2NCN=CC2CC1.
What is the InChIKey of 1,2,4a,5,6,8a-hexahydroquinazoline?
The InChIKey is GIHSIRFXHZCENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4-5,7-8,10H,1,3,6H2.
What are the key properties of 1,2,4a,5,6,8a-hexahydroquinazoline?
1,2,4a,5,6,8a-hexahydroquinazoline has a molecular weight of 136.20 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4a,5,6,8a-hexahydroquinazoline is sourced from PubChem (CID 91027361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).