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

C28H19ClFN5O — CID 4585426

IUPAC2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(c2ccc(F)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)ncc21
InChIInChI=1S/C28H19ClFN5O/c29-19-8-11-23-21(14-19)26(17-4-2-1-3-5-17)34-28(32-23)35-27-31-15-22-24(33-27)12-18(13-25(22)36)16-6-9-20(30)10-7-16/h1-11,14-15,18H,12-13H2,(H,31,32,33,34,35)
InChIKeyNYVUNSZFQDPBLS-UHFFFAOYSA-N
MW495.95 g/mol
LogP6.54
Rot. Bonds4

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

2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 4585426) has the molecular formula C28H19ClFN5O and a molecular weight of 495.95 g/mol. Its IUPAC name is 2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID4585426
Molecular FormulaC28H19ClFN5O
Molecular Weight495.95 g/mol
Exact Mass495.13
IUPAC Name2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(c2ccc(F)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)ncc21
InChIInChI=1S/C28H19ClFN5O/c29-19-8-11-23-21(14-19)26(17-4-2-1-3-5-17)34-28(32-23)35-27-31-15-22-24(33-27)12-18(13-25(22)36)16-6-9-20(30)10-7-16/h1-11,14-15,18H,12-13H2,(H,31,32,33,34,35)
InChIKeyNYVUNSZFQDPBLS-UHFFFAOYSA-N
XLogP6.54
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.95
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one (CID 4585426) is 2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one is O=C1CC(c2ccc(F)cc2)Cc2nc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)ncc21.
What is the InChIKey of 2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is NYVUNSZFQDPBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClFN5O/c29-19-8-11-23-21(14-19)26(17-4-2-1-3-5-17)34-28(32-23)35-27-31-15-22-24(33-27)12-18(13-25(22)36)16-6-9-20(30)10-7-16/h1-11,14-15,18H,12-13H2,(H,31,32,33,34,35).
What are the key properties of 2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one?
2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 495.95 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 4585426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).