(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine

C75H59Br2Cl9F4N18O4 — CID 161175694

IUPAC(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine
SMILESCN([11CH3])C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.CNC/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.O=C(/C=C/CBr)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.O=C(Cl)/C=C/CBr
InChIInChI=1S/C20H18Cl2FN5O.C19H16Cl2FN5O.C18H12BrCl2FN4O.C14H9Cl2FN4.C4H4BrClO/c1-28(2)7-3-4-19(29)26-12-5-6-17-13(8-12)20(25-11-24-17)27-18-10-15(22)14(21)9-16(18)23;1-23-6-2-3-18(28)26-11-4-5-16-12(7-11)19(25-10-24-16)27-17-9-14(21)13(20)8-15(17)22;19-5-1-2-17(27)25-10-3-4-15-11(6-10)18(24-9-23-15)26-16-8-13(21)12(20)7-14(16)22;15-9-4-11(17)13(5-10(9)16)21-14-8-3-7(18)1-2-12(8)19-6-20-14;5-3-1-2-4(6)7/h3-6,8-11H,7H2,1-2H3,(H,26,29)(H,24,25,27);2-5,7-10,23H,6H2,1H3,(H,26,28)(H,24,25,27);1-4,6-9H,5H2,(H,25,27)(H,23,24,26);1-6H,18H2,(H,19,20,21);1-2H,3H2/b4-3+;3-2+;2-1+;;2-1+/i1-1;;;;
InChIKeyURTVBNYXYHBFTE-VDZNNFPTSA-N
MW1830.30 g/mol
LogP21.22
Rot. Bonds21

About (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine

(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine (PubChem CID 161175694) has the molecular formula C75H59Br2Cl9F4N18O4 and a molecular weight of 1830.30 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine
PubChem CID161175694
Molecular FormulaC75H59Br2Cl9F4N18O4
Molecular Weight1830.30 g/mol
Exact Mass1823.06
IUPAC Name(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine
SMILESCN([11CH3])C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.CNC/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.O=C(/C=C/CBr)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.O=C(Cl)/C=C/CBr
InChIInChI=1S/C20H18Cl2FN5O.C19H16Cl2FN5O.C18H12BrCl2FN4O.C14H9Cl2FN4.C4H4BrClO/c1-28(2)7-3-4-19(29)26-12-5-6-17-13(8-12)20(25-11-24-17)27-18-10-15(22)14(21)9-16(18)23;1-23-6-2-3-18(28)26-11-4-5-16-12(7-11)19(25-10-24-16)27-17-9-14(21)13(20)8-15(17)22;19-5-1-2-17(27)25-10-3-4-15-11(6-10)18(24-9-23-15)26-16-8-13(21)12(20)7-14(16)22;15-9-4-11(17)13(5-10(9)16)21-14-8-3-7(18)1-2-12(8)19-6-20-14;5-3-1-2-4(6)7/h3-6,8-11H,7H2,1-2H3,(H,26,29)(H,24,25,27);2-5,7-10,23H,6H2,1H3,(H,26,28)(H,24,25,27);1-4,6-9H,5H2,(H,25,27)(H,23,24,26);1-6H,18H2,(H,19,20,21);1-2H,3H2/b4-3+;3-2+;2-1+;;2-1+/i1-1;;;;
InChIKeyURTVBNYXYHBFTE-VDZNNFPTSA-N
XLogP21.22
TPSA296.90 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001830.30
LogP ≤ 521.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine with MolForge

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Related Compounds

N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
(E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide
CID 87696790
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
CID 88567720
CID 88567720
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 91280354
N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide
CID 78110585
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine?
The IUPAC name of (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine (CID 161175694) is (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine.
What is the SMILES notation for (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine?
The canonical SMILES for (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine is CN([11CH3])C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.CNC/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.O=C(/C=C/CBr)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.O=C(Cl)/C=C/CBr.
What is the InChIKey of (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine?
The InChIKey is URTVBNYXYHBFTE-VDZNNFPTSA-N. The full InChI is InChI=1S/C20H18Cl2FN5O.C19H16Cl2FN5O.C18H12BrCl2FN4O.C14H9Cl2FN4.C4H4BrClO/c1-28(2)7-3-4-19(29)26-12-5-6-17-13(8-12)20(25-11-24-17)27-18-10-15(22)14(21)9-16(18)23;1-23-6-2-3-18(28)26-11-4-5-16-12(7-11)19(25-10-24-16)27-17-9-14(21)13(20)8-15(17)22;19-5-1-2-17(27)25-10-3-4-15-11(6-10)18(24-9-23-15)26-16-8-13(21)12(20)7-14(16)22;15-9-4-11(17)13(5-10(9)16)21-14-8-3-7(18)1-2-12(8)19-6-20-14;5-3-1-2-4(6)7/h3-6,8-11H,7H2,1-2H3,(H,26,29)(H,24,25,27);2-5,7-10,23H,6H2,1H3,(H,26,28)(H,24,25,27);1-4,6-9H,5H2,(H,25,27)(H,23,24,26);1-6H,18H2,(H,19,20,21);1-2H,3H2/b4-3+;3-2+;2-1+;;2-1+/i1-1;;;;.
What are the key properties of (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine?
(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine has a molecular weight of 1830.30 g/mol, XLogP of 21.22, 21 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine is sourced from PubChem (CID 161175694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).