lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate

C111H129Br4Cl8FLiN29O22 — CID 167553196

About lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate

lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate (PubChem CID 167553196) has the molecular formula C111H129Br4Cl8FLiN29O22 and a molecular weight of 2851.62 g/mol. Its IUPAC name is lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate
• PubChem CID: 167553196
• Molecular Formula: C111H129Br4Cl8FLiN29O22
• Molecular Weight: 2851.62 g/mol
• Exact Mass: 2842.43
• IUPAC Name: lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate
• SMILES: C=CC(=O)Cl.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(N)=O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O.COC(=O)C1CN(c2ncnc3cc(Cl)c(Br)cc23)CCN1C(=O)OC(C)(C)C.COC(=O)C1CNCCN1C(=O)OC(C)(C)C.Clc1cc2ncnc(Cl)c2cc1Br.N#Cc1cc2c(N3CCNC(C(N)=O)C3)ncnc2cc1Cl.O.[2H]CF.[Li+].[OH-]
• InChI: InChI=1S/C19H22BrClN4O4.C19H21ClN6O3.C18H21BrClN5O3.C18H20BrClN4O4.C14H13ClN6O.C11H20N2O4.C8H3BrCl2N2.C3H3ClO.CH3F.Li.2H2O/c1-19(2,3)29-18(27)25-6-5-24(9-15(25)17(26)28-4)16-11-7-12(20)13(21)8-14(11)22-10-23-16;1-19(2,3)29-18(28)26-5-4-25(9-15(26)16(22)27)17-12-6-11(8-21)13(20)7-14(12)23-10-24-17;1-18(2,3)28-17(27)25-5-4-24(8-14(25)15(21)26)16-10-6-11(19)12(20)7-13(10)22-9-23-16;1-18(2,3)28-17(27)24-5-4-23(8-14(24)16(25)26)15-10-6-11(19)12(20)7-13(10)21-9-22-15;15-10-4-11-9(3-8(10)5-16)14(20-7-19-11)21-2-1-18-12(6-21)13(17)22;1-11(2,3)17-10(15)13-6-5-12-7-8(13)9(14)16-4;9-5-1-4-7(2-6(5)10)12-3-13-8(4)11;1-2-3(4)5;1-2;;;/h7-8,10,15H,5-6,9H2,1-4H3;6-7,10,15H,4-5,9H2,1-3H3,(H2,22,27);6-7,9,14H,4-5,8H2,1-3H3,(H2,21,26);6-7,9,14H,4-5,8H2,1-3H3,(H,25,26);3-4,7,12,18H,1-2,6H2,(H2,17,22);8,12H,5-7H2,1-4H3;1-3H;2H,1H2;1H3;;2*1H2/q;;;;;;;;;+1;;/p-1/i;;;;;;;;1D
• InChIKey: JKGLIRCTYIHHJL-ZOPHDJMJSA-M
• XLogP: 14.23
• TPSA: 687.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 12
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2851.62
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate?

The IUPAC name of lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate (CID 167553196) is lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate.

What is the SMILES notation for lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate?

The canonical SMILES for lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate is C=CC(=O)Cl.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(N)=O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O.COC(=O)C1CN(c2ncnc3cc(Cl)c(Br)cc23)CCN1C(=O)OC(C)(C)C.COC(=O)C1CNCCN1C(=O)OC(C)(C)C.Clc1cc2ncnc(Cl)c2cc1Br.N#Cc1cc2c(N3CCNC(C(N)=O)C3)ncnc2cc1Cl.O.[2H]CF.[Li+].[OH-].

What is the InChIKey of lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate?

The InChIKey is JKGLIRCTYIHHJL-ZOPHDJMJSA-M. The full InChI is InChI=1S/C19H22BrClN4O4.C19H21ClN6O3.C18H21BrClN5O3.C18H20BrClN4O4.C14H13ClN6O.C11H20N2O4.C8H3BrCl2N2.C3H3ClO.CH3F.Li.2H2O/c1-19(2,3)29-18(27)25-6-5-24(9-15(25)17(26)28-4)16-11-7-12(20)13(21)8-14(11)22-10-23-16;1-19(2,3)29-18(28)26-5-4-25(9-15(26)16(22)27)17-12-6-11(8-21)13(20)7-14(12)23-10-24-17;1-18(2,3)28-17(27)25-5-4-24(8-14(25)15(21)26)16-10-6-11(19)12(20)7-13(10)22-9-23-16;1-18(2,3)28-17(27)24-5-4-23(8-14(24)16(25)26)15-10-6-11(19)12(20)7-13(10)21-9-22-15;15-10-4-11-9(3-8(10)5-16)14(20-7-19-11)21-2-1-18-12(6-21)13(17)22;1-11(2,3)17-10(15)13-6-5-12-7-8(13)9(14)16-4;9-5-1-4-7(2-6(5)10)12-3-13-8(4)11;1-2-3(4)5;1-2;;;/h7-8,10,15H,5-6,9H2,1-4H3;6-7,10,15H,4-5,9H2,1-3H3,(H2,22,27);6-7,9,14H,4-5,8H2,1-3H3,(H2,21,26);6-7,9,14H,4-5,8H2,1-3H3,(H,25,26);3-4,7,12,18H,1-2,6H2,(H2,17,22);8,12H,5-7H2,1-4H3;1-3H;2H,1H2;1H3;;2*1H2/q;;;;;;;;;+1;;/p-1/i;;;;;;;;1D;;;.

What are the key properties of lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate?

lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate has a molecular weight of 2851.62 g/mol, XLogP of 14.23, 12 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-(6-bromo-7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;6-bromo-4,7-dichloroquinazoline;tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(6-bromo-7-chloroquinazolin-4-yl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate;4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;deuterio(fluoro)methane;prop-2-enoyl chloride;hydroxide;hydrate is sourced from PubChem (CID 167553196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).