acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride

C105H107BBr5Cl13N20O12S — CID 159954066

About acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride

acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride (PubChem CID 159954066) has the molecular formula C105H107BBr5Cl13N20O12S and a molecular weight of 2744.43 g/mol. Its IUPAC name is acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride.

Molecular Properties

• Compound Name: acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride
• PubChem CID: 159954066
• Molecular Formula: C105H107BBr5Cl13N20O12S
• Molecular Weight: 2744.43 g/mol
• Exact Mass: 2732.01
• IUPAC Name: acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(C)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1.CC#N.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cc(Br)c(Cl)cc1N.Cc1nc(Cl)c2cc(Br)c(Cl)cc2n1.Cc1nc(N2CCN(Br)CC2)c2cc(Br)c(Cl)cc2n1.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.Cc1nc2cc(Cl)c(Br)cc2c(=O)[nH]1.O=S(Cl)Cl.OB(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H26Cl2N4O2.C22H20Cl2N4O.C13H13Br2ClN4.C9H5BrCl2N2.C9H6BrClN2O.C9H18N2O2.C8H7BrClNO2.C6H6BClO2.C3H3ClO.C2H3N.Cl2OS/c1-15-27-21-14-20(26)18(16-5-7-17(25)8-6-16)13-19(21)22(28-15)29-9-11-30(12-10-29)23(31)32-24(2,3)4;1-3-21(29)27-8-10-28(11-9-27)22-18-12-17(15-4-6-16(23)7-5-15)19(24)13-20(18)25-14(2)26-22;1-8-17-12-7-11(16)10(14)6-9(12)13(18-8)19-2-4-20(15)5-3-19;1-4-13-8-3-7(11)6(10)2-5(8)9(12)14-4;1-4-12-8-3-7(11)6(10)2-5(8)9(14)13-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-6-3-1-5(2-4-6)7(9)10;1-2-3(4)5;1-2-3;1-4(2)3/h5-8,13-14H,9-12H2,1-4H3;3-7,12-13H,1,8-11H2,2H3;6-7H,2-5H2,1H3;2-3H,1H3;2-3H,1H3,(H,12,13,14);10H,4-7H2,1-3H3;2-3H,11H2,1H3;1-4,9-10H;2H,1H2;1H3
• InChIKey: OCMIGYPVVVCMFF-UHFFFAOYSA-N
• XLogP: 26.98
• TPSA: 403.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 9
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2744.43
LogP ≤ 5	26.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride?

The IUPAC name of acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride (CID 159954066) is acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride.

What is the SMILES notation for acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride?

The canonical SMILES for acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(C)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1.CC#N.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cc(Br)c(Cl)cc1N.Cc1nc(Cl)c2cc(Br)c(Cl)cc2n1.Cc1nc(N2CCN(Br)CC2)c2cc(Br)c(Cl)cc2n1.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.Cc1nc2cc(Cl)c(Br)cc2c(=O)[nH]1.O=S(Cl)Cl.OB(O)c1ccc(Cl)cc1.

What is the InChIKey of acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride?

The InChIKey is OCMIGYPVVVCMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O2.C22H20Cl2N4O.C13H13Br2ClN4.C9H5BrCl2N2.C9H6BrClN2O.C9H18N2O2.C8H7BrClNO2.C6H6BClO2.C3H3ClO.C2H3N.Cl2OS/c1-15-27-21-14-20(26)18(16-5-7-17(25)8-6-16)13-19(21)22(28-15)29-9-11-30(12-10-29)23(31)32-24(2,3)4;1-3-21(29)27-8-10-28(11-9-27)22-18-12-17(15-4-6-16(23)7-5-15)19(24)13-20(18)25-14(2)26-22;1-8-17-12-7-11(16)10(14)6-9(12)13(18-8)19-2-4-20(15)5-3-19;1-4-13-8-3-7(11)6(10)2-5(8)9(12)14-4;1-4-12-8-3-7(11)6(10)2-5(8)9(14)13-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-6-3-1-5(2-4-6)7(9)10;1-2-3(4)5;1-2-3;1-4(2)3/h5-8,13-14H,9-12H2,1-4H3;3-7,12-13H,1,8-11H2,2H3;6-7H,2-5H2,1H3;2-3H,1H3;2-3H,1H3,(H,12,13,14);10H,4-7H2,1-3H3;2-3H,11H2,1H3;1-4,9-10H;2H,1H2;1H3;.

What are the key properties of acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride?

acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride has a molecular weight of 2744.43 g/mol, XLogP of 26.98, 9 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;6-bromo-4-(4-bromopiperazin-1-yl)-7-chloro-2-methylquinazoline;6-bromo-7-chloro-2-methyl-3H-quinazolin-4-one;6-bromo-4,7-dichloro-2-methylquinazoline;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(4-chlorophenyl)boronic acid;methyl 2-amino-5-bromo-4-chlorobenzoate;prop-2-enoyl chloride;thionyl dichloride is sourced from PubChem (CID 159954066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).