8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate

C81H93Br2ClN16O10 — CID 161317773

IUPAC8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4OC)nc23)c1.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2cccc(Br)c2n1.Clc1ncc2cccc(Br)c2n1
InChIInChI=1S/C33H36N6O4.C24H28BrN5O3.C16H25N3O3.C8H4BrClN2/c1-6-29(40)35-24-11-7-9-22(19-24)26-12-8-10-23-21-34-31(37-30(23)26)36-27-14-13-25(20-28(27)42-5)38-15-17-39(18-16-38)32(41)43-33(2,3)4;1-24(2,3)33-23(31)30-12-10-29(11-13-30)17-8-9-19(20(14-17)32-4)27-22-26-15-16-6-5-7-18(25)21(16)28-22;1-16(2,3)22-15(20)19-9-7-18(8-10-19)12-5-6-13(17)14(11-12)21-4;9-6-3-1-2-5-4-11-8(10)12-7(5)6/h6-14,19-21H,1,15-18H2,2-5H3,(H,35,40)(H,34,36,37);5-9,14-15H,10-13H2,1-4H3,(H,26,27,28);5-6,11H,7-10,17H2,1-4H3;1-4H
InChIKeyVJSQDMSGMJMBIS-UHFFFAOYSA-N
MW1646.00 g/mol
LogP16.81
Rot. Bonds13

About 8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate

8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 161317773) has the molecular formula C81H93Br2ClN16O10 and a molecular weight of 1646.00 g/mol. Its IUPAC name is 8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID161317773
Molecular FormulaC81H93Br2ClN16O10
Molecular Weight1646.00 g/mol
Exact Mass1642.53
IUPAC Name8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4OC)nc23)c1.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2cccc(Br)c2n1.Clc1ncc2cccc(Br)c2n1
InChIInChI=1S/C33H36N6O4.C24H28BrN5O3.C16H25N3O3.C8H4BrClN2/c1-6-29(40)35-24-11-7-9-22(19-24)26-12-8-10-23-21-34-31(37-30(23)26)36-27-14-13-25(20-28(27)42-5)38-15-17-39(18-16-38)32(41)43-33(2,3)4;1-24(2,3)33-23(31)30-12-10-29(11-13-30)17-8-9-19(20(14-17)32-4)27-22-26-15-16-6-5-7-18(25)21(16)28-22;1-16(2,3)22-15(20)19-9-7-18(8-10-19)12-5-6-13(17)14(11-12)21-4;9-6-3-1-2-5-4-11-8(10)12-7(5)6/h6-14,19-21H,1,15-18H2,2-5H3,(H,35,40)(H,34,36,37);5-9,14-15H,10-13H2,1-4H3,(H,26,27,28);5-6,11H,7-10,17H2,1-4H3;1-4H
InChIKeyVJSQDMSGMJMBIS-UHFFFAOYSA-N
XLogP16.81
TPSA282.55 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.00
LogP ≤ 516.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of 8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 161317773) is 8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for 8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4OC)nc23)c1.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2cccc(Br)c2n1.Clc1ncc2cccc(Br)c2n1.
What is the InChIKey of 8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is VJSQDMSGMJMBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4.C24H28BrN5O3.C16H25N3O3.C8H4BrClN2/c1-6-29(40)35-24-11-7-9-22(19-24)26-12-8-10-23-21-34-31(37-30(23)26)36-27-14-13-25(20-28(27)42-5)38-15-17-39(18-16-38)32(41)43-33(2,3)4;1-24(2,3)33-23(31)30-12-10-29(11-13-30)17-8-9-19(20(14-17)32-4)27-22-26-15-16-6-5-7-18(25)21(16)28-22;1-16(2,3)22-15(20)19-9-7-18(8-10-19)12-5-6-13(17)14(11-12)21-4;9-6-3-1-2-5-4-11-8(10)12-7(5)6/h6-14,19-21H,1,15-18H2,2-5H3,(H,35,40)(H,34,36,37);5-9,14-15H,10-13H2,1-4H3,(H,26,27,28);5-6,11H,7-10,17H2,1-4H3;1-4H.
What are the key properties of 8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 1646.00 g/mol, XLogP of 16.81, 13 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-chloroquinazoline;tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[(8-bromoquinazolin-2-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[3-methoxy-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 161317773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).