4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one

C22H21N3O — CID 91378745

IUPAC4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2c(nc(-c3ccccc3)nc2Nc2ccccc2)C1
InChIInChI=1S/C22H21N3O/c1-22(2)13-17-19(18(26)14-22)21(23-16-11-7-4-8-12-16)25-20(24-17)15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3,(H,23,24,25)
InChIKeyNHBWTFZBIJZGPM-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.04
Rot. Bonds3

About 4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one

4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one (PubChem CID 91378745) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one
PubChem CID91378745
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2c(nc(-c3ccccc3)nc2Nc2ccccc2)C1
InChIInChI=1S/C22H21N3O/c1-22(2)13-17-19(18(26)14-22)21(23-16-11-7-4-8-12-16)25-20(24-17)15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3,(H,23,24,25)
InChIKeyNHBWTFZBIJZGPM-UHFFFAOYSA-N
XLogP5.04
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one?
The IUPAC name of 4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one (CID 91378745) is 4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one is CC1(C)CC(=O)c2c(nc(-c3ccccc3)nc2Nc2ccccc2)C1.
What is the InChIKey of 4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one?
The InChIKey is NHBWTFZBIJZGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-22(2)13-17-19(18(26)14-22)21(23-16-11-7-4-8-12-16)25-20(24-17)15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3,(H,23,24,25).
What are the key properties of 4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one?
4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one has a molecular weight of 343.43 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 91378745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).