2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one

C17H17ClN2O — CID 62007871

IUPAC2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(Cc3cccc(Cl)c3)nc2C1
InChIInChI=1S/C17H17ClN2O/c1-17(2)8-14-13(15(21)9-17)10-19-16(20-14)7-11-4-3-5-12(18)6-11/h3-6,10H,7-9H2,1-2H3
InChIKeySZJPJEHMFPMJIO-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.88
Rot. Bonds2

About 2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one

2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one (PubChem CID 62007871) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
PubChem CID62007871
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(Cc3cccc(Cl)c3)nc2C1
InChIInChI=1S/C17H17ClN2O/c1-17(2)8-14-13(15(21)9-17)10-19-16(20-14)7-11-4-3-5-12(18)6-11/h3-6,10H,7-9H2,1-2H3
InChIKeySZJPJEHMFPMJIO-UHFFFAOYSA-N
XLogP3.88
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one (CID 62007871) is 2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one is CC1(C)CC(=O)c2cnc(Cc3cccc(Cl)c3)nc2C1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The InChIKey is SZJPJEHMFPMJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-17(2)8-14-13(15(21)9-17)10-19-16(20-14)7-11-4-3-5-12(18)6-11/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one has a molecular weight of 300.79 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 62007871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).