2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline

C22H26N2 — CID 167209607

IUPAC2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline
SMILESCc1cc(-c2ncc3cc(C(C)C)ccc3n2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H26N2/c1-14(2)16-7-8-20-18(11-16)13-23-21(24-20)17-9-15(3)10-19(12-17)22(4,5)6/h7-14H,1-6H3
InChIKeyDTWFPWXFPUEOKW-UHFFFAOYSA-N
MW318.46 g/mol
LogP6.03
Rot. Bonds2

About 2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline

2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline (PubChem CID 167209607) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline.

Molecular Properties

Compound Name2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline
PubChem CID167209607
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline
SMILESCc1cc(-c2ncc3cc(C(C)C)ccc3n2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H26N2/c1-14(2)16-7-8-20-18(11-16)13-23-21(24-20)17-9-15(3)10-19(12-17)22(4,5)6/h7-14H,1-6H3
InChIKeyDTWFPWXFPUEOKW-UHFFFAOYSA-N
XLogP6.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline?
The IUPAC name of 2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline (CID 167209607) is 2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline.
What is the SMILES notation for 2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline?
The canonical SMILES for 2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline is Cc1cc(-c2ncc3cc(C(C)C)ccc3n2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline?
The InChIKey is DTWFPWXFPUEOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2/c1-14(2)16-7-8-20-18(11-16)13-23-21(24-20)17-9-15(3)10-19(12-17)22(4,5)6/h7-14H,1-6H3.
What are the key properties of 2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline?
2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline has a molecular weight of 318.46 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-methylphenyl)-6-propan-2-ylquinazoline is sourced from PubChem (CID 167209607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).