2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one

C101H88ClN19O10 — CID 158171724

IUPAC2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one
SMILESCc1cccc(N)c1C(=O)Nc1ccccc1OCc1ccccc1.Cc1cccc(N)c1C(=O)O.Cc1cccc2nc(CCl)n(-c3ccccc3OCc3ccccc3)c(=O)c12.Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12.Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(-c3ccccc3OCc3ccccc3)c(=O)c12
InChIInChI=1S/C28H23N7O2.C23H19ClN2O2.C21H17N7O2.C21H20N2O2.C8H9NO2/c1-18-8-7-11-20-24(18)28(36)35(21-12-5-6-13-22(21)37-15-19-9-3-2-4-10-19)23(33-20)14-34-17-32-25-26(29)30-16-31-27(25)34;1-16-8-7-11-18-22(16)23(27)26(21(14-24)25-18)19-12-5-6-13-20(19)28-15-17-9-3-2-4-10-17;1-12-5-4-6-13-17(12)21(30)28(14-7-2-3-8-15(14)29)16(26-13)9-27-11-25-18-19(22)23-10-24-20(18)27;1-15-8-7-11-17(22)20(15)21(24)23-18-12-5-6-13-19(18)25-14-16-9-3-2-4-10-16;1-5-3-2-4-6(9)7(5)8(10)11/h2-13,16-17H,14-15H2,1H3,(H2,29,30,31);2-13H,14-15H2,1H3;2-8,10-11,29H,9H2,1H3,(H2,22,23,24);2-13H,14,22H2,1H3,(H,23,24);2-4H,9H2,1H3,(H,10,11)
InChIKeyFXNNDUOLNBMXOW-UHFFFAOYSA-N
MW1763.39 g/mol
LogP16.91
Rot. Bonds20

About 2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one

2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one (PubChem CID 158171724) has the molecular formula C101H88ClN19O10 and a molecular weight of 1763.39 g/mol. Its IUPAC name is 2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one
PubChem CID158171724
Molecular FormulaC101H88ClN19O10
Molecular Weight1763.39 g/mol
Exact Mass1761.67
IUPAC Name2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one
SMILESCc1cccc(N)c1C(=O)Nc1ccccc1OCc1ccccc1.Cc1cccc(N)c1C(=O)O.Cc1cccc2nc(CCl)n(-c3ccccc3OCc3ccccc3)c(=O)c12.Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12.Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(-c3ccccc3OCc3ccccc3)c(=O)c12
InChIInChI=1S/C28H23N7O2.C23H19ClN2O2.C21H17N7O2.C21H20N2O2.C8H9NO2/c1-18-8-7-11-20-24(18)28(36)35(21-12-5-6-13-22(21)37-15-19-9-3-2-4-10-19)23(33-20)14-34-17-32-25-26(29)30-16-31-27(25)34;1-16-8-7-11-18-22(16)23(27)26(21(14-24)25-18)19-12-5-6-13-20(19)28-15-17-9-3-2-4-10-17;1-12-5-4-6-13-17(12)21(30)28(14-7-2-3-8-15(14)29)16(26-13)9-27-11-25-18-19(22)23-10-24-20(18)27;1-15-8-7-11-17(22)20(15)21(24)23-18-12-5-6-13-19(18)25-14-16-9-3-2-4-10-16;1-5-3-2-4-6(9)7(5)8(10)11/h2-13,16-17H,14-15H2,1H3,(H2,29,30,31);2-13H,14-15H2,1H3;2-8,10-11,29H,9H2,1H3,(H2,22,23,24);2-13H,14,22H2,1H3,(H,23,24);2-4H,9H2,1H3,(H,10,11)
InChIKeyFXNNDUOLNBMXOW-UHFFFAOYSA-N
XLogP16.91
TPSA410.27 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001763.39
LogP ≤ 516.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one (CID 158171724) is 2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one is Cc1cccc(N)c1C(=O)Nc1ccccc1OCc1ccccc1.Cc1cccc(N)c1C(=O)O.Cc1cccc2nc(CCl)n(-c3ccccc3OCc3ccccc3)c(=O)c12.Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12.Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(-c3ccccc3OCc3ccccc3)c(=O)c12.
What is the InChIKey of 2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one?
The InChIKey is FXNNDUOLNBMXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2.C23H19ClN2O2.C21H17N7O2.C21H20N2O2.C8H9NO2/c1-18-8-7-11-20-24(18)28(36)35(21-12-5-6-13-22(21)37-15-19-9-3-2-4-10-19)23(33-20)14-34-17-32-25-26(29)30-16-31-27(25)34;1-16-8-7-11-18-22(16)23(27)26(21(14-24)25-18)19-12-5-6-13-20(19)28-15-17-9-3-2-4-10-17;1-12-5-4-6-13-17(12)21(30)28(14-7-2-3-8-15(14)29)16(26-13)9-27-11-25-18-19(22)23-10-24-20(18)27;1-15-8-7-11-17(22)20(15)21(24)23-18-12-5-6-13-19(18)25-14-16-9-3-2-4-10-16;1-5-3-2-4-6(9)7(5)8(10)11/h2-13,16-17H,14-15H2,1H3,(H2,29,30,31);2-13H,14-15H2,1H3;2-8,10-11,29H,9H2,1H3,(H2,22,23,24);2-13H,14,22H2,1H3,(H,23,24);2-4H,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one?
2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one has a molecular weight of 1763.39 g/mol, XLogP of 16.91, 20 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 158171724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).