2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline

C54H59ClN10O12 — CID 160622755

IUPAC2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline
SMILESCOc1cc(N)c(C(=O)O)cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC.COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc(C)cc3)c2cc1OC.Cc1ccc(N)cc1.NC=O
InChIInChI=1S/C17H17N3O2.C10H9ClN2O2.C10H10N2O3.C9H11NO4.C7H9N.CH3NO/c1-11-4-6-12(7-5-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13;1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;1-6-2-4-7(8)5-3-6;2-1-3/h4-10H,1-3H3,(H,18,19,20);3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);3-4H,10H2,1-2H3,(H,11,12);2-5H,8H2,1H3;1H,(H2,2,3)
InChIKeyRGXJCIWCLXEPLT-UHFFFAOYSA-N
MW1075.58 g/mol
LogP8.60
Rot. Bonds11

About 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline

2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline (PubChem CID 160622755) has the molecular formula C54H59ClN10O12 and a molecular weight of 1075.58 g/mol. Its IUPAC name is 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline.

Molecular Properties

Compound Name2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline
PubChem CID160622755
Molecular FormulaC54H59ClN10O12
Molecular Weight1075.58 g/mol
Exact Mass1074.40
IUPAC Name2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline
SMILESCOc1cc(N)c(C(=O)O)cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC.COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc(C)cc3)c2cc1OC.Cc1ccc(N)cc1.NC=O
InChIInChI=1S/C17H17N3O2.C10H9ClN2O2.C10H10N2O3.C9H11NO4.C7H9N.CH3NO/c1-11-4-6-12(7-5-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13;1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;1-6-2-4-7(8)5-3-6;2-1-3/h4-10H,1-3H3,(H,18,19,20);3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);3-4H,10H2,1-2H3,(H,11,12);2-5H,8H2,1H3;1H,(H2,2,3)
InChIKeyRGXJCIWCLXEPLT-UHFFFAOYSA-N
XLogP8.60
TPSA315.61 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001075.58
LogP ≤ 58.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline?
The IUPAC name of 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline (CID 160622755) is 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline.
What is the SMILES notation for 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline?
The canonical SMILES for 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline is COc1cc(N)c(C(=O)O)cc1OC.COc1cc2nc[nH]c(=O)c2cc1OC.COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc(C)cc3)c2cc1OC.Cc1ccc(N)cc1.NC=O.
What is the InChIKey of 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline?
The InChIKey is RGXJCIWCLXEPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.C10H9ClN2O2.C10H10N2O3.C9H11NO4.C7H9N.CH3NO/c1-11-4-6-12(7-5-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13;1-13-7-3-5(9(11)12)6(10)4-8(7)14-2;1-6-2-4-7(8)5-3-6;2-1-3/h4-10H,1-3H3,(H,18,19,20);3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);3-4H,10H2,1-2H3,(H,11,12);2-5H,8H2,1H3;1H,(H2,2,3).
What are the key properties of 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline?
2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline has a molecular weight of 1075.58 g/mol, XLogP of 8.60, 11 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethoxybenzoic acid;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;6,7-dimethoxy-3H-quinazolin-4-one;formamide;4-methylaniline is sourced from PubChem (CID 160622755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).