ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline

C20H28N2O — CID 163248758

IUPACethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline
SMILESCC.Cc1nc2c(c(Oc3ccccc3C)n1)CCC(C)(C)C2
InChIInChI=1S/C18H22N2O.C2H6/c1-12-7-5-6-8-16(12)21-17-14-9-10-18(3,4)11-15(14)19-13(2)20-17;1-2/h5-8H,9-11H2,1-4H3;1-2H3
InChIKeyKYQCVHFCWMKDFR-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.43
Rot. Bonds2

About ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline

ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline (PubChem CID 163248758) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline.

Molecular Properties

Compound Nameethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline
PubChem CID163248758
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Nameethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline
SMILESCC.Cc1nc2c(c(Oc3ccccc3C)n1)CCC(C)(C)C2
InChIInChI=1S/C18H22N2O.C2H6/c1-12-7-5-6-8-16(12)21-17-14-9-10-18(3,4)11-15(14)19-13(2)20-17;1-2/h5-8H,9-11H2,1-4H3;1-2H3
InChIKeyKYQCVHFCWMKDFR-UHFFFAOYSA-N
XLogP5.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline?
The IUPAC name of ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline (CID 163248758) is ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline.
What is the SMILES notation for ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline?
The canonical SMILES for ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline is CC.Cc1nc2c(c(Oc3ccccc3C)n1)CCC(C)(C)C2.
What is the InChIKey of ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline?
The InChIKey is KYQCVHFCWMKDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O.C2H6/c1-12-7-5-6-8-16(12)21-17-14-9-10-18(3,4)11-15(14)19-13(2)20-17;1-2/h5-8H,9-11H2,1-4H3;1-2H3.
What are the key properties of ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline?
ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline has a molecular weight of 312.46 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,7,7-trimethyl-4-(2-methylphenoxy)-6,8-dihydro-5H-quinazoline is sourced from PubChem (CID 163248758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).