2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide

C22H18Br2N4O — CID 1106483

IUPAC2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide
SMILESNNC(=O)CN1C(c2ccc(Br)cc2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C22H18Br2N4O/c23-16-8-6-15(7-9-16)22-26-19-11-10-17(24)12-18(19)21(14-4-2-1-3-5-14)28(22)13-20(29)27-25/h1-12,21H,13,25H2,(H,27,29)/t21-/m0/s1
InChIKeyDOKYHDFCEAOFJP-NRFANRHFSA-N
MW514.22 g/mol
LogP4.68
Rot. Bonds4

About 2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide

2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide (PubChem CID 1106483) has the molecular formula C22H18Br2N4O and a molecular weight of 514.22 g/mol. Its IUPAC name is 2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide.

Molecular Properties

Compound Name2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide
PubChem CID1106483
Molecular FormulaC22H18Br2N4O
Molecular Weight514.22 g/mol
Exact Mass511.98
IUPAC Name2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide
SMILESNNC(=O)CN1C(c2ccc(Br)cc2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C22H18Br2N4O/c23-16-8-6-15(7-9-16)22-26-19-11-10-17(24)12-18(19)21(14-4-2-1-3-5-14)28(22)13-20(29)27-25/h1-12,21H,13,25H2,(H,27,29)/t21-/m0/s1
InChIKeyDOKYHDFCEAOFJP-NRFANRHFSA-N
XLogP4.68
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.22
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide?
The IUPAC name of 2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide (CID 1106483) is 2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide.
What is the SMILES notation for 2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide?
The canonical SMILES for 2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide is NNC(=O)CN1C(c2ccc(Br)cc2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1.
What is the InChIKey of 2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide?
The InChIKey is DOKYHDFCEAOFJP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18Br2N4O/c23-16-8-6-15(7-9-16)22-26-19-11-10-17(24)12-18(19)21(14-4-2-1-3-5-14)28(22)13-20(29)27-25/h1-12,21H,13,25H2,(H,27,29)/t21-/m0/s1.
What are the key properties of 2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide?
2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide has a molecular weight of 514.22 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-bromo-2-(4-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetohydrazide is sourced from PubChem (CID 1106483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).