3-methylcyclohepta[d]pyrimidin-3-ium

C10H9N2+ — CID 123554973

IUPAC3-methylcyclohepta[d]pyrimidin-3-ium
SMILESC[n+]1cnc2c(c1)=CC=C=CC=2
InChIInChI=1S/C10H9N2/c1-12-7-9-5-3-2-4-6-10(9)11-8-12/h3-8H,1H3/q+1
InChIKeyKEBMXQSLKIYYGX-UHFFFAOYSA-N
MW157.20 g/mol
LogP-0.81
Rot. Bonds

About 3-methylcyclohepta[d]pyrimidin-3-ium

3-methylcyclohepta[d]pyrimidin-3-ium (PubChem CID 123554973) has the molecular formula C10H9N2+ and a molecular weight of 157.20 g/mol. Its IUPAC name is 3-methylcyclohepta[d]pyrimidin-3-ium.

Molecular Properties

Compound Name3-methylcyclohepta[d]pyrimidin-3-ium
PubChem CID123554973
Molecular FormulaC10H9N2+
Molecular Weight157.20 g/mol
Exact Mass157.08
IUPAC Name3-methylcyclohepta[d]pyrimidin-3-ium
SMILESC[n+]1cnc2c(c1)=CC=C=CC=2
InChIInChI=1S/C10H9N2/c1-12-7-9-5-3-2-4-6-10(9)11-8-12/h3-8H,1H3/q+1
InChIKeyKEBMXQSLKIYYGX-UHFFFAOYSA-N
XLogP-0.81
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6,6-Dimethylcyclohepta[d]pyrimidine
CID 70316666
6,6-Dimethylpyrimido[4,5-c]azepine
CID 89075690
6-methyl-6H-cyclohepta[d]pyrimidine
CID 89129896
(4E,5E)-4,5-di(ethylidene)pyrimidine
CID 89264943
(5E)-5-[(Z)-but-2-enylidene]-4-propan-2-ylidenepyrimidine
CID 89385025
6,7-Dihydroquinazoline
CID 89701472
5-Ethylidene-4-(2-methylbut-2-enylidene)pyrimidine
CID 90709637
(4E,5E)-4-ethylidene-5-prop-2-enylidenepyrimidine
CID 117650593
4,5-Di(ethylidene)pyrimidine
CID 123777502
N,N-dimethyl-3-methylidene-2H-pyridin-5-amine
CID 123836742
6H-pyrimido[4,5-c]azepine
CID 123841245
(5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine
CID 126516227

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohepta[d]pyrimidin-3-ium?
The IUPAC name of 3-methylcyclohepta[d]pyrimidin-3-ium (CID 123554973) is 3-methylcyclohepta[d]pyrimidin-3-ium.
What is the SMILES notation for 3-methylcyclohepta[d]pyrimidin-3-ium?
The canonical SMILES for 3-methylcyclohepta[d]pyrimidin-3-ium is C[n+]1cnc2c(c1)=CC=C=CC=2.
What is the InChIKey of 3-methylcyclohepta[d]pyrimidin-3-ium?
The InChIKey is KEBMXQSLKIYYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2/c1-12-7-9-5-3-2-4-6-10(9)11-8-12/h3-8H,1H3/q+1.
What are the key properties of 3-methylcyclohepta[d]pyrimidin-3-ium?
3-methylcyclohepta[d]pyrimidin-3-ium has a molecular weight of 157.20 g/mol, XLogP of -0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohepta[d]pyrimidin-3-ium is sourced from PubChem (CID 123554973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).