2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine

C9H12N2 — CID 123482796

IUPAC2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
SMILESC1=CCC2NCN=CC2=CC1
InChIInChI=1S/C9H12N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1,3-4,6,9,11H,2,5,7H2
InChIKeyDWTODYLQACPHSJ-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.26
Rot. Bonds

About 2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine

2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine (PubChem CID 123482796) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
PubChem CID123482796
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
SMILESC1=CCC2NCN=CC2=CC1
InChIInChI=1S/C9H12N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1,3-4,6,9,11H,2,5,7H2
InChIKeyDWTODYLQACPHSJ-UHFFFAOYSA-N
XLogP1.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine?
The IUPAC name of 2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine (CID 123482796) is 2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine?
The canonical SMILES for 2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine is C1=CCC2NCN=CC2=CC1.
What is the InChIKey of 2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine?
The InChIKey is DWTODYLQACPHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1,3-4,6,9,11H,2,5,7H2.
What are the key properties of 2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine?
2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine has a molecular weight of 148.21 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 123482796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).