6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate

C64H79Br2ClN14O8 — CID 159909669

IUPAC6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CNc1ncnc2ccc(/C=C/CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc12.CNc1ncnc2ccc(/C=C/CN)cc12.CNc1ncnc2ccc(Br)cc12.Clc1ncnc2ccc(Br)cc12
InChIInChI=1S/C22H30N4O4.C13H23NO4.C12H14N4.C9H8BrN3.C8H4BrClN2/c1-21(2,3)29-19(27)26(20(28)30-22(4,5)6)12-8-9-15-10-11-17-16(13-15)18(23-7)25-14-24-17;1-8-9-14(10(15)17-12(2,3)4)11(16)18-13(5,6)7;1-14-12-10-7-9(3-2-6-13)4-5-11(10)15-8-16-12;1-11-9-7-4-6(10)2-3-8(7)12-5-13-9;9-5-1-2-7-6(3-5)8(10)12-4-11-7/h8-11,13-14H,12H2,1-7H3,(H,23,24,25);8H,1,9H2,2-7H3;2-5,7-8H,6,13H2,1H3,(H,14,15,16);2-5H,1H3,(H,11,12,13);1-4H/b9-8+;;3-2+;;
InChIKeyNXAFZUAUGVYUQE-UMYSNEHISA-N
MW1367.69 g/mol
LogP15.32
Rot. Bonds10

About 6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate

6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate (PubChem CID 159909669) has the molecular formula C64H79Br2ClN14O8 and a molecular weight of 1367.69 g/mol. Its IUPAC name is 6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
PubChem CID159909669
Molecular FormulaC64H79Br2ClN14O8
Molecular Weight1367.69 g/mol
Exact Mass1364.43
IUPAC Name6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CNc1ncnc2ccc(/C=C/CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc12.CNc1ncnc2ccc(/C=C/CN)cc12.CNc1ncnc2ccc(Br)cc12.Clc1ncnc2ccc(Br)cc12
InChIInChI=1S/C22H30N4O4.C13H23NO4.C12H14N4.C9H8BrN3.C8H4BrClN2/c1-21(2,3)29-19(27)26(20(28)30-22(4,5)6)12-8-9-15-10-11-17-16(13-15)18(23-7)25-14-24-17;1-8-9-14(10(15)17-12(2,3)4)11(16)18-13(5,6)7;1-14-12-10-7-9(3-2-6-13)4-5-11(10)15-8-16-12;1-11-9-7-4-6(10)2-3-8(7)12-5-13-9;9-5-1-2-7-6(3-5)8(10)12-4-11-7/h8-11,13-14H,12H2,1-7H3,(H,23,24,25);8H,1,9H2,2-7H3;2-5,7-8H,6,13H2,1H3,(H,14,15,16);2-5H,1H3,(H,11,12,13);1-4H/b9-8+;;3-2+;;
InChIKeyNXAFZUAUGVYUQE-UMYSNEHISA-N
XLogP15.32
TPSA276.91 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.69
LogP ≤ 515.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Bromo-4-chloroquinazoline;tert-butyl 4-(8-bromoquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 157680773
6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride
CID 159352729
Tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate;deuterio(fluoro)methane;4-[(4-piperazin-1-ylcyclohexyl)amino]quinazoline-6-carbonitrile
CID 159471614
acetyl acetate;6-bromo-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-(6-bromo-2-pyridin-3-ylquinazolin-4-yl)-N-methylacetamide;methane
CID 160491640
tert-butyl N-[N'-[4-(4-bromophenyl)-6-chloroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl 4-[4-[6-chloro-2-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]quinazolin-4-yl]phenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 161595021
6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(6-cyano-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;methane;(3-methylpiperidin-3-yl)methanamine;N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide;sulfane;dihydrate;dihydrochloride
CID 163893019
6-bromo-2-chloro-4-methylquinazoline;6-bromo-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methylquinazolin-2-amine;tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-[(4-chlorophenyl)methyl]piperidin-4-amine;N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-2-amine
CID 164980865
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832625
tert-butyl (3S)-3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832633

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate?
The IUPAC name of 6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate (CID 159909669) is 6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for 6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate?
The canonical SMILES for 6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CNc1ncnc2ccc(/C=C/CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc12.CNc1ncnc2ccc(/C=C/CN)cc12.CNc1ncnc2ccc(Br)cc12.Clc1ncnc2ccc(Br)cc12.
What is the InChIKey of 6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate?
The InChIKey is NXAFZUAUGVYUQE-UMYSNEHISA-N. The full InChI is InChI=1S/C22H30N4O4.C13H23NO4.C12H14N4.C9H8BrN3.C8H4BrClN2/c1-21(2,3)29-19(27)26(20(28)30-22(4,5)6)12-8-9-15-10-11-17-16(13-15)18(23-7)25-14-24-17;1-8-9-14(10(15)17-12(2,3)4)11(16)18-13(5,6)7;1-14-12-10-7-9(3-2-6-13)4-5-11(10)15-8-16-12;1-11-9-7-4-6(10)2-3-8(7)12-5-13-9;9-5-1-2-7-6(3-5)8(10)12-4-11-7/h8-11,13-14H,12H2,1-7H3,(H,23,24,25);8H,1,9H2,2-7H3;2-5,7-8H,6,13H2,1H3,(H,14,15,16);2-5H,1H3,(H,11,12,13);1-4H/b9-8+;;3-2+;;.
What are the key properties of 6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate?
6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate has a molecular weight of 1367.69 g/mol, XLogP of 15.32, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 159909669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).