4aH-cyclohepta[d]pyrimidine

C9H8N2 — CID 45080384

IUPAC4aH-cyclohepta[d]pyrimidine
SMILESC1=CC=C2N=CN=CC2C=C1
InChIInChI=1S/C9H8N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1-8H
InChIKeyZFRDZQVSUBDZKY-UHFFFAOYSA-N
MW144.18 g/mol
LogP1.73
Rot. Bonds

About 4aH-cyclohepta[d]pyrimidine

4aH-cyclohepta[d]pyrimidine (PubChem CID 45080384) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 4aH-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4aH-cyclohepta[d]pyrimidine
PubChem CID45080384
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name4aH-cyclohepta[d]pyrimidine
SMILESC1=CC=C2N=CN=CC2C=C1
InChIInChI=1S/C9H8N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1-8H
InChIKeyZFRDZQVSUBDZKY-UHFFFAOYSA-N
XLogP1.73
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,6-Dimethylcyclohepta[d]pyrimidine
CID 70316666
6-methyl-6H-cyclohepta[d]pyrimidine
CID 89129896
4aH-pyrimido[5,4-d][2]benzazepin-2-amine
CID 90722778
3,7-dimethyl-3H-azepine
CID 90898993
3,5-Diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaen-4-amine
CID 91299821
3H-cyclohepta[b]pyridine
CID 91805568
(4E,5E)-4-ethylidene-5-prop-2-enylidenepyrimidine
CID 117650593
6H-pyrimido[4,5-c]azepine
CID 123841245
4-Propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 132011261
2,6-dimethyl-6H-pyrimido[4,5-c]azepine
CID 134242600
(4E,5E)-4-prop-2-enylidene-5-propylidenepyrimidine
CID 139406244
6H-cyclohepta[d]pyrimidin-2-amine
CID 140595613

Frequently Asked Questions

What is the IUPAC name of 4aH-cyclohepta[d]pyrimidine?
The IUPAC name of 4aH-cyclohepta[d]pyrimidine (CID 45080384) is 4aH-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4aH-cyclohepta[d]pyrimidine?
The canonical SMILES for 4aH-cyclohepta[d]pyrimidine is C1=CC=C2N=CN=CC2C=C1.
What is the InChIKey of 4aH-cyclohepta[d]pyrimidine?
The InChIKey is ZFRDZQVSUBDZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2/c1-2-4-8-6-10-7-11-9(8)5-3-1/h1-8H.
What are the key properties of 4aH-cyclohepta[d]pyrimidine?
4aH-cyclohepta[d]pyrimidine has a molecular weight of 144.18 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4aH-cyclohepta[d]pyrimidine is sourced from PubChem (CID 45080384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).