2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde

C30H25N3O2 — CID 88970144

IUPAC2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde
SMILESCc1nc2ccc(N(C)c3ccccc3C=O)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25N3O2/c1-21-31-27-18-17-25(32(2)28-16-10-9-15-24(28)20-34)19-26(27)30(35)33(21)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20,29H,1-2H3
InChIKeyLYSBPQPYJOCDKO-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.92
Rot. Bonds6

About 2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde

2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde (PubChem CID 88970144) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde.

Molecular Properties

Compound Name2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde
PubChem CID88970144
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde
SMILESCc1nc2ccc(N(C)c3ccccc3C=O)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25N3O2/c1-21-31-27-18-17-25(32(2)28-16-10-9-15-24(28)20-34)19-26(27)30(35)33(21)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20,29H,1-2H3
InChIKeyLYSBPQPYJOCDKO-UHFFFAOYSA-N
XLogP5.92
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde?
The IUPAC name of 2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde (CID 88970144) is 2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde.
What is the SMILES notation for 2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde?
The canonical SMILES for 2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde is Cc1nc2ccc(N(C)c3ccccc3C=O)cc2c(=O)n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde?
The InChIKey is LYSBPQPYJOCDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-21-31-27-18-17-25(32(2)28-16-10-9-15-24(28)20-34)19-26(27)30(35)33(21)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20,29H,1-2H3.
What are the key properties of 2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde?
2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde has a molecular weight of 459.55 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzaldehyde is sourced from PubChem (CID 88970144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).