4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine

C11H12N2 — CID 123206229

IUPAC4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine
SMILESCC1C=CC(c2ccncn2)=CC1
InChIInChI=1S/C11H12N2/c1-9-2-4-10(5-3-9)11-6-7-12-8-13-11/h2,4-9H,3H2,1H3
InChIKeyRQQKPOAWHXIOCJ-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.46
Rot. Bonds1

About 4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine

4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine (PubChem CID 123206229) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine
PubChem CID123206229
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine
SMILESCC1C=CC(c2ccncn2)=CC1
InChIInChI=1S/C11H12N2/c1-9-2-4-10(5-3-9)11-6-7-12-8-13-11/h2,4-9H,3H2,1H3
InChIKeyRQQKPOAWHXIOCJ-UHFFFAOYSA-N
XLogP2.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine?
The IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine (CID 123206229) is 4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine.
What is the SMILES notation for 4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine?
The canonical SMILES for 4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine is CC1C=CC(c2ccncn2)=CC1.
What is the InChIKey of 4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine?
The InChIKey is RQQKPOAWHXIOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-9-2-4-10(5-3-9)11-6-7-12-8-13-11/h2,4-9H,3H2,1H3.
What are the key properties of 4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine?
4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine has a molecular weight of 172.23 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexa-1,5-dien-1-yl)pyrimidine is sourced from PubChem (CID 123206229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).