7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one

C28H20ClN5O — CID 3344088

IUPAC7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(c2ccc(Cl)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21
InChIInChI=1S/C28H20ClN5O/c29-20-12-10-17(11-13-20)19-14-24-22(25(35)15-19)16-30-27(32-24)34-28-31-23-9-5-4-8-21(23)26(33-28)18-6-2-1-3-7-18/h1-13,16,19H,14-15H2,(H,30,31,32,33,34)
InChIKeyYNHIZVPRXMJJIP-UHFFFAOYSA-N
MW477.96 g/mol
LogP6.40
Rot. Bonds4

About 7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one

7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 3344088) has the molecular formula C28H20ClN5O and a molecular weight of 477.96 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID3344088
Molecular FormulaC28H20ClN5O
Molecular Weight477.96 g/mol
Exact Mass477.14
IUPAC Name7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(c2ccc(Cl)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21
InChIInChI=1S/C28H20ClN5O/c29-20-12-10-17(11-13-20)19-14-24-22(25(35)15-19)16-30-27(32-24)34-28-31-23-9-5-4-8-21(23)26(33-28)18-6-2-1-3-7-18/h1-13,16,19H,14-15H2,(H,30,31,32,33,34)
InChIKeyYNHIZVPRXMJJIP-UHFFFAOYSA-N
XLogP6.40
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one (CID 3344088) is 7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one is O=C1CC(c2ccc(Cl)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21.
What is the InChIKey of 7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is YNHIZVPRXMJJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN5O/c29-20-12-10-17(11-13-20)19-14-24-22(25(35)15-19)16-30-27(32-24)34-28-31-23-9-5-4-8-21(23)26(33-28)18-6-2-1-3-7-18/h1-13,16,19H,14-15H2,(H,30,31,32,33,34).
What are the key properties of 7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one?
7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 477.96 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 3344088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).