3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one

C17H22N2O — CID 653306

IUPAC3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NCN(Cc1ccccc1)C2
InChIInChI=1S/C17H22N2O/c1-17(2)8-15-14(16(20)9-17)11-19(12-18-15)10-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3
InChIKeyIIMZEHJNRATVMD-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.69
Rot. Bonds2

About 3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one

3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 653306) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one
PubChem CID653306
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NCN(Cc1ccccc1)C2
InChIInChI=1S/C17H22N2O/c1-17(2)8-15-14(16(20)9-17)11-19(12-18-15)10-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3
InChIKeyIIMZEHJNRATVMD-UHFFFAOYSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one (CID 653306) is 3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one is CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is IIMZEHJNRATVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-17(2)8-15-14(16(20)9-17)11-19(12-18-15)10-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3.
What are the key properties of 3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one?
3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 270.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7,7-dimethyl-2,4,6,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 653306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).