7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one

C28H27N3O3 — CID 162643560

IUPAC7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)C2
InChIInChI=1S/C28H27N3O3/c1-28(2)17-25-24(26(32)18-28)19-29(21-9-5-3-6-10-21)27(30(25)22-11-7-4-8-12-22)20-13-15-23(16-14-20)31(33)34/h3-16,27H,17-19H2,1-2H3
InChIKeyHFPZWFVWYUABNH-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.26
Rot. Bonds4

About 7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one

7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162643560) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162643560
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)C2
InChIInChI=1S/C28H27N3O3/c1-28(2)17-25-24(26(32)18-28)19-29(21-9-5-3-6-10-21)27(30(25)22-11-7-4-8-12-22)20-13-15-23(16-14-20)31(33)34/h3-16,27H,17-19H2,1-2H3
InChIKeyHFPZWFVWYUABNH-UHFFFAOYSA-N
XLogP6.26
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 162643560) is 7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)C2.
What is the InChIKey of 7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is HFPZWFVWYUABNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-28(2)17-25-24(26(32)18-28)19-29(21-9-5-3-6-10-21)27(30(25)22-11-7-4-8-12-22)20-13-15-23(16-14-20)31(33)34/h3-16,27H,17-19H2,1-2H3.
What are the key properties of 7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 453.54 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(4-nitrophenyl)-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162643560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).