bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride

C105H132BBr4Cl9N18O13 — CID 167659509

About bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride

bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride (PubChem CID 167659509) has the molecular formula C105H132BBr4Cl9N18O13 and a molecular weight of 2503.83 g/mol. Its IUPAC name is bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride.

Molecular Properties

• Compound Name: bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride
• PubChem CID: 167659509
• Molecular Formula: C105H132BBr4Cl9N18O13
• Molecular Weight: 2503.83 g/mol
• Exact Mass: 2494.42
• IUPAC Name: bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride
• SMILES: C.C.C.C.C.C.C1CCNCC1.C=CC(=O)Cl.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccccc4)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1.CO.COC(=O)c1cc(Br)c(Cl)cc1N.Cl.Cl.Clc1cc2ncnc(N3CCCCC3)c2cc1-c1ccccc1.NC=O.O=c1[nH]cnc2cc(Cl)c(Br)cc12.O=c1[nH]cnc2cc(Cl)c(Br)cc12.OB(O)c1ccccc1
• InChI: InChI=1S/C23H25ClN4O2.C19H18ClN3.C17H20BrClN4O2.2C8H4BrClN2O.C8H7BrClNO2.C6H7BO2.C5H11N.C3H3ClO.CH3NO.CH4O.6CH4.2ClH/c1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-18-13-17(16-7-5-4-6-8-16)19(24)14-20(18)25-15-26-21;20-17-12-18-16(11-15(17)14-7-3-1-4-8-14)19(22-13-21-18)23-9-5-2-6-10-23;1-17(2,3)25-16(24)23-6-4-22(5-7-23)15-11-8-12(18)13(19)9-14(11)20-10-21-15;2*9-5-1-4-7(2-6(5)10)11-3-12-8(4)13;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3(4)5;2-1-3;1-2;;;;;;;;/h4-8,13-15H,9-12H2,1-3H3;1,3-4,7-8,11-13H,2,5-6,9-10H2;8-10H,4-7H2,1-3H3;2*1-3H,(H,11,12,13);2-3H,11H2,1H3;1-5,8-9H;6H,1-5H2;2H,1H2;1H,(H2,2,3);2H,1H3;6*1H4;2*1H
• InChIKey: QZOSBJWNEZNOJL-UHFFFAOYSA-N
• XLogP: 25.63
• TPSA: 422.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 8
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2503.83
LogP ≤ 5	25.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride?

The IUPAC name of bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride (CID 167659509) is bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride.

What is the SMILES notation for bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride?

The canonical SMILES for bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride is C.C.C.C.C.C.C1CCNCC1.C=CC(=O)Cl.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccccc4)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1.CO.COC(=O)c1cc(Br)c(Cl)cc1N.Cl.Cl.Clc1cc2ncnc(N3CCCCC3)c2cc1-c1ccccc1.NC=O.O=c1[nH]cnc2cc(Cl)c(Br)cc12.O=c1[nH]cnc2cc(Cl)c(Br)cc12.OB(O)c1ccccc1.

What is the InChIKey of bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride?

The InChIKey is QZOSBJWNEZNOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2.C19H18ClN3.C17H20BrClN4O2.2C8H4BrClN2O.C8H7BrClNO2.C6H7BO2.C5H11N.C3H3ClO.CH3NO.CH4O.6CH4.2ClH/c1-23(2,3)30-22(29)28-11-9-27(10-12-28)21-18-13-17(16-7-5-4-6-8-16)19(24)14-20(18)25-15-26-21;20-17-12-18-16(11-15(17)14-7-3-1-4-8-14)19(22-13-21-18)23-9-5-2-6-10-23;1-17(2,3)25-16(24)23-6-4-22(5-7-23)15-11-8-12(18)13(19)9-14(11)20-10-21-15;2*9-5-1-4-7(2-6(5)10)11-3-12-8(4)13;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3(4)5;2-1-3;1-2;;;;;;;;/h4-8,13-15H,9-12H2,1-3H3;1,3-4,7-8,11-13H,2,5-6,9-10H2;8-10H,4-7H2,1-3H3;2*1-3H,(H,11,12,13);2-3H,11H2,1H3;1-5,8-9H;6H,1-5H2;2H,1H2;1H,(H2,2,3);2H,1H3;6*1H4;2*1H.

What are the key properties of bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride?

bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride has a molecular weight of 2503.83 g/mol, XLogP of 25.63, 8 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-bromo-7-chloro-3H-quinazolin-4-one);tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(7-chloro-6-phenylquinazolin-4-yl)piperazine-1-carboxylate;7-chloro-6-phenyl-4-piperidin-1-ylquinazoline;formamide;methane;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;phenylboronic acid;piperidine;prop-2-enoyl chloride;dihydrochloride is sourced from PubChem (CID 167659509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).