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

C26H32N2O — CID 162672496

IUPAC2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCCCCC1N(c2ccccc2)CC2=C(CC(C)(C)CC2=O)N1c1ccccc1
InChIInChI=1S/C26H32N2O/c1-4-5-16-25-27(20-12-8-6-9-13-20)19-22-23(17-26(2,3)18-24(22)29)28(25)21-14-10-7-11-15-21/h6-15,25H,4-5,16-19H2,1-3H3
InChIKeyVOJKPZXDRKITLM-UHFFFAOYSA-N
MW388.56 g/mol
LogP6.17
Rot. Bonds5

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

2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162672496) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162672496
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCCCCC1N(c2ccccc2)CC2=C(CC(C)(C)CC2=O)N1c1ccccc1
InChIInChI=1S/C26H32N2O/c1-4-5-16-25-27(20-12-8-6-9-13-20)19-22-23(17-26(2,3)18-24(22)29)28(25)21-14-10-7-11-15-21/h6-15,25H,4-5,16-19H2,1-3H3
InChIKeyVOJKPZXDRKITLM-UHFFFAOYSA-N
XLogP6.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 162672496) is 2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is CCCCC1N(c2ccccc2)CC2=C(CC(C)(C)CC2=O)N1c1ccccc1.
What is the InChIKey of 2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is VOJKPZXDRKITLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O/c1-4-5-16-25-27(20-12-8-6-9-13-20)19-22-23(17-26(2,3)18-24(22)29)28(25)21-14-10-7-11-15-21/h6-15,25H,4-5,16-19H2,1-3H3.
What are the key properties of 2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 388.56 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162672496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).