(E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile

C44H40BBrCl2N10O6 — CID 159431018

About (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile

(E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile (PubChem CID 159431018) has the molecular formula C44H40BBrCl2N10O6 and a molecular weight of 966.49 g/mol. Its IUPAC name is (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
• PubChem CID: 159431018
• Molecular Formula: C44H40BBrCl2N10O6
• Molecular Weight: 966.49 g/mol
• Exact Mass: 964.18
• IUPAC Name: (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1-c1cc([N+](=O)[O-])cc2c(N)nc(Cl)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.Nc1nc(Cl)nc2c(Br)cc([N+](=O)[O-])cc12
• InChI: InChI=1S/C19H14ClN5O2.C17H22BNO2.C8H4BrClN4O2/c1-10-6-12(4-3-5-21)7-11(2)16(10)14-8-13(25(26)27)9-15-17(14)23-19(20)24-18(15)22;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;9-5-2-3(14(15)16)1-4-6(5)12-8(10)13-7(4)11/h3-4,6-9H,1-2H3,(H2,22,23,24);7-8,10-11H,1-6H3;1-2H,(H2,11,12,13)/b4-3+;8-7+
• InChIKey: LQZHHHQSVYGZCJ-YCDIVDFASA-N
• XLogP: 10.27
• TPSA: 255.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.49
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile (CID 159431018) is (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1-c1cc([N+](=O)[O-])cc2c(N)nc(Cl)nc12.Cc1cc(/C=C/C#N)cc(C)c1B1OC(C)(C)C(C)(C)O1.Nc1nc(Cl)nc2c(Br)cc([N+](=O)[O-])cc12.

What is the InChIKey of (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

The InChIKey is LQZHHHQSVYGZCJ-YCDIVDFASA-N. The full InChI is InChI=1S/C19H14ClN5O2.C17H22BNO2.C8H4BrClN4O2/c1-10-6-12(4-3-5-21)7-11(2)16(10)14-8-13(25(26)27)9-15-17(14)23-19(20)24-18(15)22;1-12-10-14(8-7-9-19)11-13(2)15(12)18-20-16(3,4)17(5,6)21-18;9-5-2-3(14(15)16)1-4-6(5)12-8(10)13-7(4)11/h3-4,6-9H,1-2H3,(H2,22,23,24);7-8,10-11H,1-6H3;1-2H,(H2,11,12,13)/b4-3+;8-7+;.

What are the key properties of (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile?

(E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile has a molecular weight of 966.49 g/mol, XLogP of 10.27, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(4-amino-2-chloro-6-nitroquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-nitroquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 159431018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).