2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride

C80H77Cl4F2N17O16 — CID 158101718

IUPAC2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride
SMILESCOc1cc(N)c(C(=O)O)cc1OC.COc1cc2nc[nH]c(=O)c2cc1C.COc1cc2nc[nH]c(=O)c2cc1O.COc1cc2nc[nH]c(=O)c2cc1OC.COc1cc2ncnc(Cl)c2cc1C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O.Cl.[H]/N=C/N
InChIInChI=1S/C16H13ClFN3O.C15H11ClFN3O2.C10H9ClN2O.C10H10N2O3.C10H10N2O2.C9H8N2O3.C9H11NO4.CH4N2.ClH/c1-9-5-11-14(7-15(9)22-2)19-8-20-16(11)21-10-3-4-13(18)12(17)6-10;1-22-14-6-12-9(5-13(14)21)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8;1-6-3-7-8(4-9(6)14-2)12-5-13-10(7)11;1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13;1-6-3-7-8(4-9(6)14-2)11-5-12-10(7)13;1-14-8-3-6-5(2-7(8)12)9(13)11-4-10-6;1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;2-1-3;/h3-8H,1-2H3,(H,19,20,21);2-7,21H,1H3,(H,18,19,20);3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);3-5H,1-2H3,(H,11,12,13);2-4,12H,1H3,(H,10,11,13);3-4H,10H2,1-2H3,(H,11,12);1H,(H3,2,3);1H
InChIKeyMKYXVSZGORVFLX-UHFFFAOYSA-N
MW1712.41 g/mol
LogP14.74
Rot. Bonds14

About 2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride

2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride (PubChem CID 158101718) has the molecular formula C80H77Cl4F2N17O16 and a molecular weight of 1712.41 g/mol. Its IUPAC name is 2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride
PubChem CID158101718
Molecular FormulaC80H77Cl4F2N17O16
Molecular Weight1712.41 g/mol
Exact Mass1709.45
IUPAC Name2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride
SMILESCOc1cc(N)c(C(=O)O)cc1OC.COc1cc2nc[nH]c(=O)c2cc1C.COc1cc2nc[nH]c(=O)c2cc1O.COc1cc2nc[nH]c(=O)c2cc1OC.COc1cc2ncnc(Cl)c2cc1C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O.Cl.[H]/N=C/N
InChIInChI=1S/C16H13ClFN3O.C15H11ClFN3O2.C10H9ClN2O.C10H10N2O3.C10H10N2O2.C9H8N2O3.C9H11NO4.CH4N2.ClH/c1-9-5-11-14(7-15(9)22-2)19-8-20-16(11)21-10-3-4-13(18)12(17)6-10;1-22-14-6-12-9(5-13(14)21)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8;1-6-3-7-8(4-9(6)14-2)12-5-13-10(7)11;1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13;1-6-3-7-8(4-9(6)14-2)11-5-12-10(7)13;1-14-8-3-6-5(2-7(8)12)9(13)11-4-10-6;1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;2-1-3;/h3-8H,1-2H3,(H,19,20,21);2-7,21H,1H3,(H,18,19,20);3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);3-5H,1-2H3,(H,11,12,13);2-4,12H,1H3,(H,10,11,13);3-4H,10H2,1-2H3,(H,11,12);1H,(H3,2,3);1H
InChIKeyMKYXVSZGORVFLX-UHFFFAOYSA-N
XLogP14.74
TPSA475.37 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001712.41
LogP ≤ 514.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride (CID 158101718) is 2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride is COc1cc(N)c(C(=O)O)cc1OC.COc1cc2nc[nH]c(=O)c2cc1C.COc1cc2nc[nH]c(=O)c2cc1O.COc1cc2nc[nH]c(=O)c2cc1OC.COc1cc2ncnc(Cl)c2cc1C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O.Cl.[H]/N=C/N.
What is the InChIKey of 2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride?
The InChIKey is MKYXVSZGORVFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O.C15H11ClFN3O2.C10H9ClN2O.C10H10N2O3.C10H10N2O2.C9H8N2O3.C9H11NO4.CH4N2.ClH/c1-9-5-11-14(7-15(9)22-2)19-8-20-16(11)21-10-3-4-13(18)12(17)6-10;1-22-14-6-12-9(5-13(14)21)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8;1-6-3-7-8(4-9(6)14-2)12-5-13-10(7)11;1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13;1-6-3-7-8(4-9(6)14-2)11-5-12-10(7)13;1-14-8-3-6-5(2-7(8)12)9(13)11-4-10-6;1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;2-1-3;/h3-8H,1-2H3,(H,19,20,21);2-7,21H,1H3,(H,18,19,20);3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);3-5H,1-2H3,(H,11,12,13);2-4,12H,1H3,(H,10,11,13);3-4H,10H2,1-2H3,(H,11,12);1H,(H3,2,3);1H.
What are the key properties of 2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride?
2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride has a molecular weight of 1712.41 g/mol, XLogP of 14.74, 14 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethoxybenzoic acid;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine;4-chloro-7-methoxy-6-methylquinazoline;6,7-dimethoxy-3H-quinazolin-4-one;6-hydroxy-7-methoxy-3H-quinazolin-4-one;methanimidamide;7-methoxy-6-methyl-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 158101718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).