4a,5,6,8a-tetrahydroquinazoline

C8H10N2 — CID 147976601

IUPAC4a,5,6,8a-tetrahydroquinazoline
SMILESC1=CC2N=CN=CC2CC1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4-8H,1,3H2
InChIKeyISKCZRROQAMFCL-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.43
Rot. Bonds

About 4a,5,6,8a-tetrahydroquinazoline

4a,5,6,8a-tetrahydroquinazoline (PubChem CID 147976601) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 4a,5,6,8a-tetrahydroquinazoline.

Molecular Properties

Compound Name4a,5,6,8a-tetrahydroquinazoline
PubChem CID147976601
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name4a,5,6,8a-tetrahydroquinazoline
SMILESC1=CC2N=CN=CC2CC1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4-8H,1,3H2
InChIKeyISKCZRROQAMFCL-UHFFFAOYSA-N
XLogP1.43
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,4a,5,8,8a-Hexahydroisoquinoline
CID 123941003
4a,8a-Dihydroquinazoline
CID 20709896
2-Butyl-4a,8a-dihydroquinazoline
CID 21014293
(4aS,8aS)-3,4,4a,8a-tetrahydroquinoline
CID 53824787
3,4,4a,8a-Tetrahydroquinoline
CID 54092524
(8aS)-3,4,4a,8a-tetrahydroquinoline
CID 56628707
(8aR)-3,4,4a,8a-tetrahydroquinoline
CID 57135717
3,4,4a,5,6,8a-Hexahydroisoquinoline
CID 57198919
4a,5,6,8a-Tetrahydroquinoline
CID 89208907
2,4a,5,8-Tetrahydro-1,7-naphthyridine
CID 90736280
2-(2,3,4,5-Tetrahydropyridin-5-yl)-2,3-dihydropyridine
CID 90878548
3a,4,5,7a-tetrahydro-3H-indole
CID 90988248

Frequently Asked Questions

What is the IUPAC name of 4a,5,6,8a-tetrahydroquinazoline?
The IUPAC name of 4a,5,6,8a-tetrahydroquinazoline (CID 147976601) is 4a,5,6,8a-tetrahydroquinazoline.
What is the SMILES notation for 4a,5,6,8a-tetrahydroquinazoline?
The canonical SMILES for 4a,5,6,8a-tetrahydroquinazoline is C1=CC2N=CN=CC2CC1.
What is the InChIKey of 4a,5,6,8a-tetrahydroquinazoline?
The InChIKey is ISKCZRROQAMFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4-8H,1,3H2.
What are the key properties of 4a,5,6,8a-tetrahydroquinazoline?
4a,5,6,8a-tetrahydroquinazoline has a molecular weight of 134.18 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,8a-tetrahydroquinazoline is sourced from PubChem (CID 147976601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).