4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline

C21H26N2O — CID 135227214

IUPAC4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline
SMILESCC1CC(C(C)(C)C)=CC=C1CCOc1ncnc2ccccc12
InChIInChI=1S/C21H26N2O/c1-15-13-17(21(2,3)4)10-9-16(15)11-12-24-20-18-7-5-6-8-19(18)22-14-23-20/h5-10,14-15H,11-13H2,1-4H3
InChIKeyVALQISPQNHITTL-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.34
Rot. Bonds4

About 4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline

4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline (PubChem CID 135227214) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline.

Molecular Properties

Compound Name4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline
PubChem CID135227214
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline
SMILESCC1CC(C(C)(C)C)=CC=C1CCOc1ncnc2ccccc12
InChIInChI=1S/C21H26N2O/c1-15-13-17(21(2,3)4)10-9-16(15)11-12-24-20-18-7-5-6-8-19(18)22-14-23-20/h5-10,14-15H,11-13H2,1-4H3
InChIKeyVALQISPQNHITTL-UHFFFAOYSA-N
XLogP5.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline?
The IUPAC name of 4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline (CID 135227214) is 4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline.
What is the SMILES notation for 4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline?
The canonical SMILES for 4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline is CC1CC(C(C)(C)C)=CC=C1CCOc1ncnc2ccccc12.
What is the InChIKey of 4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline?
The InChIKey is VALQISPQNHITTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-15-13-17(21(2,3)4)10-9-16(15)11-12-24-20-18-7-5-6-8-19(18)22-14-23-20/h5-10,14-15H,11-13H2,1-4H3.
What are the key properties of 4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline?
4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline has a molecular weight of 322.45 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethoxy]quinazoline is sourced from PubChem (CID 135227214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).