4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate

C82H99Br2ClN12O20 — CID 167549761

IUPAC4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate
SMILESCC.CCCc1ccc(C(=O)OC)cc1N.CCCc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(CBr)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)N=C(N(C)Cc1ncc(C)c(OC)c1C)N(C)C2.COC(=O)c1ccc2c(c1)N=C(N)N(C)C2.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O3.C11H13N3O2.C11H13NO4.C11H15NO2.C9H8BrNO4.C9H12ClNO.C8H6BrNO4.C2H6/c1-13-10-22-18(14(2)19(13)27-5)12-25(4)21-23-17-9-15(20(26)28-6)7-8-16(17)11-24(21)3;1-14-6-8-4-3-7(10(15)16-2)5-9(8)13-11(14)12;1-3-4-8-5-6-9(11(13)16-2)7-10(8)12(14)15;1-3-4-8-5-6-9(7-10(8)12)11(13)14-2;1-15-9(12)6-2-3-7(5-10)8(4-6)11(13)14;1-6-5-11-8(4-10)7(2)9(6)12-3;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;1-2/h7-10H,11-12H2,1-6H3;3-5H,6H2,1-2H3,(H2,12,13);5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;2-4H,5H2,1H3;5H,4H2,1-3H3;1-3H,4H2,(H,11,12);1-2H3
InChIKeyCGEWYGZBSNEFSU-UHFFFAOYSA-N
MW1768.02 g/mol
LogP16.20
Rot. Bonds20

About 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate

4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate (PubChem CID 167549761) has the molecular formula C82H99Br2ClN12O20 and a molecular weight of 1768.02 g/mol. Its IUPAC name is 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate.

Molecular Properties

Compound Name4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate
PubChem CID167549761
Molecular FormulaC82H99Br2ClN12O20
Molecular Weight1768.02 g/mol
Exact Mass1764.52
IUPAC Name4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate
SMILESCC.CCCc1ccc(C(=O)OC)cc1N.CCCc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(CBr)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)N=C(N(C)Cc1ncc(C)c(OC)c1C)N(C)C2.COC(=O)c1ccc2c(c1)N=C(N)N(C)C2.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O3.C11H13N3O2.C11H13NO4.C11H15NO2.C9H8BrNO4.C9H12ClNO.C8H6BrNO4.C2H6/c1-13-10-22-18(14(2)19(13)27-5)12-25(4)21-23-17-9-15(20(26)28-6)7-8-16(17)11-24(21)3;1-14-6-8-4-3-7(10(15)16-2)5-9(8)13-11(14)12;1-3-4-8-5-6-9(11(13)16-2)7-10(8)12(14)15;1-3-4-8-5-6-9(7-10(8)12)11(13)14-2;1-15-9(12)6-2-3-7(5-10)8(4-6)11(13)14;1-6-5-11-8(4-10)7(2)9(6)12-3;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;1-2/h7-10H,11-12H2,1-6H3;3-5H,6H2,1-2H3,(H2,12,13);5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;2-4H,5H2,1H3;5H,4H2,1-3H3;1-3H,4H2,(H,11,12);1-2H3
InChIKeyCGEWYGZBSNEFSU-UHFFFAOYSA-N
XLogP16.20
TPSA428.94 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001768.02
LogP ≤ 516.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;ethane;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate
CID 160506603
4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;ethane;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylic acid;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate
CID 161565806
4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;2-(2,2-dimethylpropyl)-4-methoxy-3,5-dimethylpyridine;methanamine;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate
CID 167549186
4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylic acid;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate
CID 167664096

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate?
The IUPAC name of 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate (CID 167549761) is 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate.
What is the SMILES notation for 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate?
The canonical SMILES for 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate is CC.CCCc1ccc(C(=O)OC)cc1N.CCCc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(CBr)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)N=C(N(C)Cc1ncc(C)c(OC)c1C)N(C)C2.COC(=O)c1ccc2c(c1)N=C(N)N(C)C2.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(CBr)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate?
The InChIKey is CGEWYGZBSNEFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.C11H13N3O2.C11H13NO4.C11H15NO2.C9H8BrNO4.C9H12ClNO.C8H6BrNO4.C2H6/c1-13-10-22-18(14(2)19(13)27-5)12-25(4)21-23-17-9-15(20(26)28-6)7-8-16(17)11-24(21)3;1-14-6-8-4-3-7(10(15)16-2)5-9(8)13-11(14)12;1-3-4-8-5-6-9(11(13)16-2)7-10(8)12(14)15;1-3-4-8-5-6-9(7-10(8)12)11(13)14-2;1-15-9(12)6-2-3-7(5-10)8(4-6)11(13)14;1-6-5-11-8(4-10)7(2)9(6)12-3;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;1-2/h7-10H,11-12H2,1-6H3;3-5H,6H2,1-2H3,(H2,12,13);5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;2-4H,5H2,1H3;5H,4H2,1-3H3;1-3H,4H2,(H,11,12);1-2H3.
What are the key properties of 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate?
4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate has a molecular weight of 1768.02 g/mol, XLogP of 16.20, 20 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-nitrobenzoic acid;2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;ethane;methyl 2-amino-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-amino-4-propylbenzoate;methyl 4-(bromomethyl)-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methyl-4H-quinazoline-7-carboxylate;methyl 3-nitro-4-propylbenzoate is sourced from PubChem (CID 167549761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).