4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride

C86H89BBrCl5N14O7 — CID 159500749

IUPAC4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride
SMILESC=CCCBr.C=CCCOc1cccc(-c2ccnc(Cl)n2)c1.C=CCCOc1cccc(-c2ccnc(Nc3cccc(CN(C)CC=C)c3)n2)c1.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.Cl.Clc1ccnc(Cl)n1.OB(O)c1cccc(O)c1.Oc1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C25H28N4O.C23H24N4O.C14H13ClN2O.C10H7ClN2O.C6H7BO3.C4H7Br.C4H2Cl2N2.ClH/c1-4-6-16-30-23-12-8-10-21(18-23)24-13-14-26-25(28-24)27-22-11-7-9-20(17-22)19-29(3)15-5-2;1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27;1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13;11-10-12-5-4-9(13-10)7-2-1-3-8(14)6-7;8-6-3-1-2-5(4-6)7(9)10;1-2-3-4-5;5-3-1-2-7-4(6)8-3;/h4-5,7-14,17-18H,1-2,6,15-16,19H2,3H3,(H,26,27,28);2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26);2,4-8,10H,1,3,9H2;1-6,14H;1-4,8-10H;2H,1,3-4H2;1-2H;1H/b;3-2-;;;;;;
InChIKeyPTRFLVZJNCCELY-GWFSXWLCSA-N
MW1698.73 g/mol
LogP19.61
Rot. Bonds20

About 4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride

4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride (PubChem CID 159500749) has the molecular formula C86H89BBrCl5N14O7 and a molecular weight of 1698.73 g/mol. Its IUPAC name is 4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride.

Molecular Properties

Compound Name4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride
PubChem CID159500749
Molecular FormulaC86H89BBrCl5N14O7
Molecular Weight1698.73 g/mol
Exact Mass1694.48
IUPAC Name4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride
SMILESC=CCCBr.C=CCCOc1cccc(-c2ccnc(Cl)n2)c1.C=CCCOc1cccc(-c2ccnc(Nc3cccc(CN(C)CC=C)c3)n2)c1.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.Cl.Clc1ccnc(Cl)n1.OB(O)c1cccc(O)c1.Oc1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C25H28N4O.C23H24N4O.C14H13ClN2O.C10H7ClN2O.C6H7BO3.C4H7Br.C4H2Cl2N2.ClH/c1-4-6-16-30-23-12-8-10-21(18-23)24-13-14-26-25(28-24)27-22-11-7-9-20(17-22)19-29(3)15-5-2;1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27;1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13;11-10-12-5-4-9(13-10)7-2-1-3-8(14)6-7;8-6-3-1-2-5(4-6)7(9)10;1-2-3-4-5;5-3-1-2-7-4(6)8-3;/h4-5,7-14,17-18H,1-2,6,15-16,19H2,3H3,(H,26,27,28);2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26);2,4-8,10H,1,3,9H2;1-6,14H;1-4,8-10H;2H,1,3-4H2;1-2H;1H/b;3-2-;;;;;;
InChIKeyPTRFLVZJNCCELY-GWFSXWLCSA-N
XLogP19.61
TPSA268.05 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001698.73
LogP ≤ 519.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride?
The IUPAC name of 4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride (CID 159500749) is 4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride.
What is the SMILES notation for 4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride?
The canonical SMILES for 4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride is C=CCCBr.C=CCCOc1cccc(-c2ccnc(Cl)n2)c1.C=CCCOc1cccc(-c2ccnc(Nc3cccc(CN(C)CC=C)c3)n2)c1.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.Cl.Clc1ccnc(Cl)n1.OB(O)c1cccc(O)c1.Oc1cccc(-c2ccnc(Cl)n2)c1.
What is the InChIKey of 4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride?
The InChIKey is PTRFLVZJNCCELY-GWFSXWLCSA-N. The full InChI is InChI=1S/C25H28N4O.C23H24N4O.C14H13ClN2O.C10H7ClN2O.C6H7BO3.C4H7Br.C4H2Cl2N2.ClH/c1-4-6-16-30-23-12-8-10-21(18-23)24-13-14-26-25(28-24)27-22-11-7-9-20(17-22)19-29(3)15-5-2;1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27;1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13;11-10-12-5-4-9(13-10)7-2-1-3-8(14)6-7;8-6-3-1-2-5(4-6)7(9)10;1-2-3-4-5;5-3-1-2-7-4(6)8-3;/h4-5,7-14,17-18H,1-2,6,15-16,19H2,3H3,(H,26,27,28);2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26);2,4-8,10H,1,3,9H2;1-6,14H;1-4,8-10H;2H,1,3-4H2;1-2H;1H/b;3-2-;;;;;;.
What are the key properties of 4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride?
4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride has a molecular weight of 1698.73 g/mol, XLogP of 19.61, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobut-1-ene;4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;3-(2-chloropyrimidin-4-yl)phenol;2,4-dichloropyrimidine;(3-hydroxyphenyl)boronic acid;(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride is sourced from PubChem (CID 159500749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).