tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride

C84H96BrCl5N20O10 — CID 158207156

IUPACtert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C4CC4)cc23)CC1C#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C4CC4)cc23)CC1C(N)=O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(N)=O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C4CC4)cc23)CC1C(N)=O.CC1CC1
InChIInChI=1S/C21H26ClN5O3.C19H20ClN5O2.C19H18ClN5O.C18H21BrClN5O3.C4H8.C3H3ClO/c1-21(2,3)30-20(29)27-7-6-26(10-17(27)18(23)28)19-14-8-13(12-4-5-12)15(22)9-16(14)24-11-25-19;1-2-17(26)25-6-5-24(9-16(25)18(21)27)19-13-7-12(11-3-4-11)14(20)8-15(13)22-10-23-19;1-2-18(26)25-6-5-24(10-13(25)9-21)19-15-7-14(12-3-4-12)16(20)8-17(15)22-11-23-19;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;1-4-2-3-4;1-2-3(4)5/h8-9,11-12,17H,4-7,10H2,1-3H3,(H2,23,28);2,7-8,10-11,16H,1,3-6,9H2,(H2,21,27);2,7-8,11-13H,1,3-6,10H2;6-7,9,14H,4-5,8H2,1-3H3,(H2,21,26);4H,2-3H2,1H3;2H,1H2
InChIKeyGBQDMURXJVTBLJ-UHFFFAOYSA-N
MW1802.99 g/mol
LogP13.12
Rot. Bonds13

About tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride

tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride (PubChem CID 158207156) has the molecular formula C84H96BrCl5N20O10 and a molecular weight of 1802.99 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride
PubChem CID158207156
Molecular FormulaC84H96BrCl5N20O10
Molecular Weight1802.99 g/mol
Exact Mass1798.52
IUPAC Nametert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C4CC4)cc23)CC1C#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C4CC4)cc23)CC1C(N)=O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(N)=O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C4CC4)cc23)CC1C(N)=O.CC1CC1
InChIInChI=1S/C21H26ClN5O3.C19H20ClN5O2.C19H18ClN5O.C18H21BrClN5O3.C4H8.C3H3ClO/c1-21(2,3)30-20(29)27-7-6-26(10-17(27)18(23)28)19-14-8-13(12-4-5-12)15(22)9-16(14)24-11-25-19;1-2-17(26)25-6-5-24(9-16(25)18(21)27)19-13-7-12(11-3-4-11)14(20)8-15(13)22-10-23-19;1-2-18(26)25-6-5-24(10-13(25)9-21)19-15-7-14(12-3-4-12)16(20)8-17(15)22-11-23-19;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;1-4-2-3-4;1-2-3(4)5/h8-9,11-12,17H,4-7,10H2,1-3H3,(H2,23,28);2,7-8,10-11,16H,1,3-6,9H2,(H2,21,27);2,7-8,11-13H,1,3-6,10H2;6-7,9,14H,4-5,8H2,1-3H3,(H2,21,26);4H,2-3H2,1H3;2H,1H2
InChIKeyGBQDMURXJVTBLJ-UHFFFAOYSA-N
XLogP13.12
TPSA385.91 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.99
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride?
The IUPAC name of tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride (CID 158207156) is tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride.
What is the SMILES notation for tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride?
The canonical SMILES for tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C4CC4)cc23)CC1C#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C4CC4)cc23)CC1C(N)=O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(N)=O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C4CC4)cc23)CC1C(N)=O.CC1CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride?
The InChIKey is GBQDMURXJVTBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3.C19H20ClN5O2.C19H18ClN5O.C18H21BrClN5O3.C4H8.C3H3ClO/c1-21(2,3)30-20(29)27-7-6-26(10-17(27)18(23)28)19-14-8-13(12-4-5-12)15(22)9-16(14)24-11-25-19;1-2-17(26)25-6-5-24(9-16(25)18(21)27)19-13-7-12(11-3-4-11)14(20)8-15(13)22-10-23-19;1-2-18(26)25-6-5-24(10-13(25)9-21)19-15-7-14(12-3-4-12)16(20)8-17(15)22-11-23-19;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;1-4-2-3-4;1-2-3(4)5/h8-9,11-12,17H,4-7,10H2,1-3H3,(H2,23,28);2,7-8,10-11,16H,1,3-6,9H2,(H2,21,27);2,7-8,11-13H,1,3-6,10H2;6-7,9,14H,4-5,8H2,1-3H3,(H2,21,26);4H,2-3H2,1H3;2H,1H2.
What are the key properties of tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride?
tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride has a molecular weight of 1802.99 g/mol, XLogP of 13.12, 13 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-7-chloroquinazolin-4-yl)-2-carbamoylpiperazine-1-carboxylate;tert-butyl 2-carbamoyl-4-(7-chloro-6-cyclopropylquinazolin-4-yl)piperazine-1-carboxylate;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-cyclopropylquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;methylcyclopropane;prop-2-enoyl chloride is sourced from PubChem (CID 158207156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).