2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide

C25H25BrN4O4 — CID 155968601

IUPAC2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide
SMILESCOc1cc(OC)c(C2N=c3ccc(Br)cc3=C(c3ccccc3)N2CC(=O)NN)cc1OC
InChIInChI=1S/C25H25BrN4O4/c1-32-20-13-22(34-3)21(33-2)12-18(20)25-28-19-10-9-16(26)11-17(19)24(15-7-5-4-6-8-15)30(25)14-23(31)29-27/h4-13,25H,14,27H2,1-3H3,(H,29,31)
InChIKeyQLRMUXKMKQYWKW-UHFFFAOYSA-N
MW525.40 g/mol
LogP2.26
Rot. Bonds7

About 2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide

2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide (PubChem CID 155968601) has the molecular formula C25H25BrN4O4 and a molecular weight of 525.40 g/mol. Its IUPAC name is 2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide.

Molecular Properties

Compound Name2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide
PubChem CID155968601
Molecular FormulaC25H25BrN4O4
Molecular Weight525.40 g/mol
Exact Mass524.11
IUPAC Name2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide
SMILESCOc1cc(OC)c(C2N=c3ccc(Br)cc3=C(c3ccccc3)N2CC(=O)NN)cc1OC
InChIInChI=1S/C25H25BrN4O4/c1-32-20-13-22(34-3)21(33-2)12-18(20)25-28-19-10-9-16(26)11-17(19)24(15-7-5-4-6-8-15)30(25)14-23(31)29-27/h4-13,25H,14,27H2,1-3H3,(H,29,31)
InChIKeyQLRMUXKMKQYWKW-UHFFFAOYSA-N
XLogP2.26
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide?
The IUPAC name of 2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide (CID 155968601) is 2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide.
What is the SMILES notation for 2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide?
The canonical SMILES for 2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide is COc1cc(OC)c(C2N=c3ccc(Br)cc3=C(c3ccccc3)N2CC(=O)NN)cc1OC.
What is the InChIKey of 2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide?
The InChIKey is QLRMUXKMKQYWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O4/c1-32-20-13-22(34-3)21(33-2)12-18(20)25-28-19-10-9-16(26)11-17(19)24(15-7-5-4-6-8-15)30(25)14-23(31)29-27/h4-13,25H,14,27H2,1-3H3,(H,29,31).
What are the key properties of 2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide?
2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide has a molecular weight of 525.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-phenyl-2-(2,4,5-trimethoxyphenyl)-2H-quinazolin-3-yl]acetohydrazide is sourced from PubChem (CID 155968601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).