sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide

C70H66BCl6N13NaO20P — CID 161493234

IUPACsodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide
SMILESCN(C)c1ccccc1.COc1ccc(N)c(C(=O)O)c1.COc1ccc([N+](=O)[O-])c(C(=O)O)c1.COc1ccc2[nH]c(=O)[nH]c(=O)c2c1.COc1ccc2nc(-c3cccnc3)[nH]c(=O)c2c1.COc1ccc2nc(Cl)[nH]c(=O)c2c1.COc1ccc2nc(Cl)nc(Cl)c2c1.O=P(Cl)(Cl)Cl.OB(O)c1cccnc1.[Na+].[OH-]
InChIInChI=1S/C14H11N3O2.C9H6Cl2N2O.C9H7ClN2O2.C9H8N2O3.C8H7NO5.C8H9NO3.C8H11N.C5H6BNO2.Cl3OP.Na.H2O/c1-19-10-4-5-12-11(7-10)14(18)17-13(16-12)9-3-2-6-15-8-9;1-14-5-2-3-7-6(4-5)8(10)13-9(11)12-7;1-14-5-2-3-7-6(4-5)8(13)12-9(10)11-7;1-14-5-2-3-7-6(4-5)8(12)11-9(13)10-7;1-14-5-2-3-7(9(12)13)6(4-5)8(10)11;1-12-5-2-3-7(9)6(4-5)8(10)11;1-9(2)8-6-4-3-5-7-8;8-6(9)5-2-1-3-7-4-5;1-5(2,3)4;;/h2-8H,1H3,(H,16,17,18);2-4H,1H3;2-4H,1H3,(H,11,12,13);2-4H,1H3,(H2,10,11,12,13);2-4H,1H3,(H,10,11);2-4H,9H2,1H3,(H,10,11);3-7H,1-2H3;1-4,8-9H;;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyWFWHCZXNOKJFCW-UHFFFAOYSA-M
MW1686.86 g/mol
LogP9.18
Rot. Bonds12

About sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide

sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide (PubChem CID 161493234) has the molecular formula C70H66BCl6N13NaO20P and a molecular weight of 1686.86 g/mol. Its IUPAC name is sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide.

Molecular Properties

Compound Namesodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide
PubChem CID161493234
Molecular FormulaC70H66BCl6N13NaO20P
Molecular Weight1686.86 g/mol
Exact Mass1683.24
IUPAC Namesodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide
SMILESCN(C)c1ccccc1.COc1ccc(N)c(C(=O)O)c1.COc1ccc([N+](=O)[O-])c(C(=O)O)c1.COc1ccc2[nH]c(=O)[nH]c(=O)c2c1.COc1ccc2nc(-c3cccnc3)[nH]c(=O)c2c1.COc1ccc2nc(Cl)[nH]c(=O)c2c1.COc1ccc2nc(Cl)nc(Cl)c2c1.O=P(Cl)(Cl)Cl.OB(O)c1cccnc1.[Na+].[OH-]
InChIInChI=1S/C14H11N3O2.C9H6Cl2N2O.C9H7ClN2O2.C9H8N2O3.C8H7NO5.C8H9NO3.C8H11N.C5H6BNO2.Cl3OP.Na.H2O/c1-19-10-4-5-12-11(7-10)14(18)17-13(16-12)9-3-2-6-15-8-9;1-14-5-2-3-7-6(4-5)8(10)13-9(11)12-7;1-14-5-2-3-7-6(4-5)8(13)12-9(10)11-7;1-14-5-2-3-7-6(4-5)8(12)11-9(13)10-7;1-14-5-2-3-7(9(12)13)6(4-5)8(10)11;1-12-5-2-3-7(9)6(4-5)8(10)11;1-9(2)8-6-4-3-5-7-8;8-6(9)5-2-1-3-7-4-5;1-5(2,3)4;;/h2-8H,1H3,(H,16,17,18);2-4H,1H3;2-4H,1H3,(H,11,12,13);2-4H,1H3,(H2,10,11,12,13);2-4H,1H3,(H,10,11);2-4H,9H2,1H3,(H,10,11);3-7H,1-2H3;1-4,8-9H;;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyWFWHCZXNOKJFCW-UHFFFAOYSA-M
XLogP9.18
TPSA498.69 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001686.86
LogP ≤ 59.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide?
The IUPAC name of sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide (CID 161493234) is sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide.
What is the SMILES notation for sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide?
The canonical SMILES for sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide is CN(C)c1ccccc1.COc1ccc(N)c(C(=O)O)c1.COc1ccc([N+](=O)[O-])c(C(=O)O)c1.COc1ccc2[nH]c(=O)[nH]c(=O)c2c1.COc1ccc2nc(-c3cccnc3)[nH]c(=O)c2c1.COc1ccc2nc(Cl)[nH]c(=O)c2c1.COc1ccc2nc(Cl)nc(Cl)c2c1.O=P(Cl)(Cl)Cl.OB(O)c1cccnc1.[Na+].[OH-].
What is the InChIKey of sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide?
The InChIKey is WFWHCZXNOKJFCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N3O2.C9H6Cl2N2O.C9H7ClN2O2.C9H8N2O3.C8H7NO5.C8H9NO3.C8H11N.C5H6BNO2.Cl3OP.Na.H2O/c1-19-10-4-5-12-11(7-10)14(18)17-13(16-12)9-3-2-6-15-8-9;1-14-5-2-3-7-6(4-5)8(10)13-9(11)12-7;1-14-5-2-3-7-6(4-5)8(13)12-9(10)11-7;1-14-5-2-3-7-6(4-5)8(12)11-9(13)10-7;1-14-5-2-3-7(9(12)13)6(4-5)8(10)11;1-12-5-2-3-7(9)6(4-5)8(10)11;1-9(2)8-6-4-3-5-7-8;8-6(9)5-2-1-3-7-4-5;1-5(2,3)4;;/h2-8H,1H3,(H,16,17,18);2-4H,1H3;2-4H,1H3,(H,11,12,13);2-4H,1H3,(H2,10,11,12,13);2-4H,1H3,(H,10,11);2-4H,9H2,1H3,(H,10,11);3-7H,1-2H3;1-4,8-9H;;;1H2/q;;;;;;;;;+1;/p-1.
What are the key properties of sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide?
sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide has a molecular weight of 1686.86 g/mol, XLogP of 9.18, 12 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide is sourced from PubChem (CID 161493234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).