1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane

C53H51Cl4N7O7 — CID 160518486

IUPAC1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane
SMILESC.C=CC(=O)Cc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(OC)cc2n1.COc1cc2nc(Nc3c(C)cccc3N)ncc2cc1-c1c(Cl)c(OC)cc(OC)c1Cl
InChIInChI=1S/C28H25Cl2N3O4.C24H22Cl2N4O3.CH4/c1-6-18(34)10-16-9-7-8-15(2)27(16)33-28-31-14-17-11-19(21(35-3)12-20(17)32-28)24-25(29)22(36-4)13-23(37-5)26(24)30;1-12-6-5-7-15(27)23(12)30-24-28-11-13-8-14(17(31-2)9-16(13)29-24)20-21(25)18(32-3)10-19(33-4)22(20)26;/h6-9,11-14H,1,10H2,2-5H3,(H,31,32,33);5-11H,27H2,1-4H3,(H,28,29,30);1H4
InChIKeyQTYUZYBTLWEOIY-UHFFFAOYSA-N
MW1039.84 g/mol
LogP13.88
Rot. Bonds15

About 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane

1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane (PubChem CID 160518486) has the molecular formula C53H51Cl4N7O7 and a molecular weight of 1039.84 g/mol. Its IUPAC name is 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane.

Molecular Properties

Compound Name1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane
PubChem CID160518486
Molecular FormulaC53H51Cl4N7O7
Molecular Weight1039.84 g/mol
Exact Mass1037.26
IUPAC Name1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane
SMILESC.C=CC(=O)Cc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(OC)cc2n1.COc1cc2nc(Nc3c(C)cccc3N)ncc2cc1-c1c(Cl)c(OC)cc(OC)c1Cl
InChIInChI=1S/C28H25Cl2N3O4.C24H22Cl2N4O3.CH4/c1-6-18(34)10-16-9-7-8-15(2)27(16)33-28-31-14-17-11-19(21(35-3)12-20(17)32-28)24-25(29)22(36-4)13-23(37-5)26(24)30;1-12-6-5-7-15(27)23(12)30-24-28-11-13-8-14(17(31-2)9-16(13)29-24)20-21(25)18(32-3)10-19(33-4)22(20)26;/h6-9,11-14H,1,10H2,2-5H3,(H,31,32,33);5-11H,27H2,1-4H3,(H,28,29,30);1H4
InChIKeyQTYUZYBTLWEOIY-UHFFFAOYSA-N
XLogP13.88
TPSA174.09 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.84
LogP ≤ 513.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane with MolForge

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Related Compounds

2-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)-7-methoxyquinazoline;6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxy-N-(2-methyl-6-nitrophenyl)quinazolin-2-amine;1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;molecular hydrogen;sulfuryl dichloride
CID 160523877
1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one
CID 161436783
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
CID 161494322
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide
CID 157183937
1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one
CID 161445035
1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one
CID 160832293
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 135181077
1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-[2-methoxyethyl(methyl)amino]phenyl]but-3-en-2-one
CID 147367575
N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide
CID 138583728
N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide
CID 139395764
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2-ethylsulfanylethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 139395556

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane?
The IUPAC name of 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane (CID 160518486) is 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane.
What is the SMILES notation for 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane?
The canonical SMILES for 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane is C.C=CC(=O)Cc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(OC)cc2n1.COc1cc2nc(Nc3c(C)cccc3N)ncc2cc1-c1c(Cl)c(OC)cc(OC)c1Cl.
What is the InChIKey of 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane?
The InChIKey is QTYUZYBTLWEOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4.C24H22Cl2N4O3.CH4/c1-6-18(34)10-16-9-7-8-15(2)27(16)33-28-31-14-17-11-19(21(35-3)12-20(17)32-28)24-25(29)22(36-4)13-23(37-5)26(24)30;1-12-6-5-7-15(27)23(12)30-24-28-11-13-8-14(17(31-2)9-16(13)29-24)20-21(25)18(32-3)10-19(33-4)22(20)26;/h6-9,11-14H,1,10H2,2-5H3,(H,31,32,33);5-11H,27H2,1-4H3,(H,28,29,30);1H4.
What are the key properties of 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane?
1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane has a molecular weight of 1039.84 g/mol, XLogP of 13.88, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;methane is sourced from PubChem (CID 160518486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).