1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine

C9H11N3 — CID 91150477

IUPAC1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine
SMILES[H]/N=C/C1=NCC2CC=CC=C2N1
InChIInChI=1S/C9H11N3/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-2,4-5,7,10H,3,6H2,(H,11,12)/b10-5+
InChIKeyDXPZPOQLKCTBOO-BJMVGYQFSA-N
MW161.21 g/mol
LogP1.10
Rot. Bonds1

About 1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine

1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine (PubChem CID 91150477) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine.

Molecular Properties

Compound Name1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine
PubChem CID91150477
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine
SMILES[H]/N=C/C1=NCC2CC=CC=C2N1
InChIInChI=1S/C9H11N3/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-2,4-5,7,10H,3,6H2,(H,11,12)/b10-5+
InChIKeyDXPZPOQLKCTBOO-BJMVGYQFSA-N
XLogP1.10
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3a,9b-dihydro-1H-perimidine
CID 89636827
2-ethyl-3a,9b-dihydro-1H-perimidine
CID 89636943
1,4,4a,5-Tetrahydroquinazoline
CID 91612703
N,5-dimethyl-4a,5-dihydro-1H-1,6-naphthyridin-2-imine
CID 155085164
5-Methyl-1,4,4a,5-tetrahydroquinazolin-4-amine
CID 156226497
2,3,4,6,6a,7-hexahydro-1H-pyrazino[2,1-b]quinazoline
CID 139509851

Frequently Asked Questions

What is the IUPAC name of 1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine?
The IUPAC name of 1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine (CID 91150477) is 1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine.
What is the SMILES notation for 1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine?
The canonical SMILES for 1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine is [H]/N=C/C1=NCC2CC=CC=C2N1.
What is the InChIKey of 1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine?
The InChIKey is DXPZPOQLKCTBOO-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H11N3/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-2,4-5,7,10H,3,6H2,(H,11,12)/b10-5+.
What are the key properties of 1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine?
1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine has a molecular weight of 161.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4a,5-tetrahydroquinazolin-2-ylmethanimine is sourced from PubChem (CID 91150477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).