7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one

C28H28N2O — CID 132594362

IUPAC7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccccc1)N(c1ccccc1)C2
InChIInChI=1S/C28H28N2O/c1-28(2)18-25-24(26(31)19-28)20-29(22-14-8-4-9-15-22)27(21-12-6-3-7-13-21)30(25)23-16-10-5-11-17-23/h3-17,27H,18-20H2,1-2H3
InChIKeyNIZKVCCCTUHJQS-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.36
Rot. Bonds3

About 7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one

7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 132594362) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID132594362
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccccc1)N(c1ccccc1)C2
InChIInChI=1S/C28H28N2O/c1-28(2)18-25-24(26(31)19-28)20-29(22-14-8-4-9-15-22)27(21-12-6-3-7-13-21)30(25)23-16-10-5-11-17-23/h3-17,27H,18-20H2,1-2H3
InChIKeyNIZKVCCCTUHJQS-UHFFFAOYSA-N
XLogP6.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 132594362) is 7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccccc1)N(c1ccccc1)C2.
What is the InChIKey of 7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is NIZKVCCCTUHJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c1-28(2)18-25-24(26(31)19-28)20-29(22-14-8-4-9-15-22)27(21-12-6-3-7-13-21)30(25)23-16-10-5-11-17-23/h3-17,27H,18-20H2,1-2H3.
What are the key properties of 7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 408.55 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1,2,3-triphenyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 132594362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).