3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide

C₄₉H₅₄ClN₁₇O₁₄S₃ — CID 157395964

About 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide

3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide (PubChem CID 157395964) has the molecular formula C₄₉H₅₄ClN₁₇O₁₄S₃ and a molecular weight of 1236.73 g/mol. Its IUPAC name is 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide
• PubChem CID: 157395964
• Molecular Formula: C₄₉H₅₄ClN₁₇O₁₄S₃
• Molecular Weight: 1236.73 g/mol
• Exact Mass: 1235.29
• IUPAC Name: 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide
• SMILES: CON(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1.CON(C)C(=O)c1ccc(Nc2ccnc(SC)n2)c(N)c1.CON(C)C(=O)c1ccc(Nc2ccnc(SC)n2)c([N+](=O)[O-])c1.CSc1nccc(Cl)n1.Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C14H15N5O4S.C14H17N5O2S.C9H11N3O4.C7H6N2O4.C5H5ClN2S/c1-18(23-2)13(20)9-4-5-10(11(8-9)19(21)22)16-12-6-7-15-14(17-12)24-3;1-19(21-2)13(20)9-4-5-11(10(15)8-9)17-12-6-7-16-14(18-12)22-3;1-11(16-2)9(13)6-3-4-7(10)8(5-6)12(14)15;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-9-5-7-3-2-4(6)8-5/h4-8H,1-3H3,(H,15,16,17);4-8H,15H2,1-3H3,(H,16,17,18);3-5H,10H2,1-2H3;1-3H,8H2,(H,10,11);2-3H,1H3
• InChIKey: BMOOTHHSYHZGDC-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 434.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1236.73
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide?

The IUPAC name of 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide (CID 157395964) is 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide.

What is the SMILES notation for 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide?

The canonical SMILES for 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide is CON(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1.CON(C)C(=O)c1ccc(Nc2ccnc(SC)n2)c(N)c1.CON(C)C(=O)c1ccc(Nc2ccnc(SC)n2)c([N+](=O)[O-])c1.CSc1nccc(Cl)n1.Nc1ccc(C(=O)O)cc1[N+](=O)[O-].

What is the InChIKey of 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide?

The InChIKey is BMOOTHHSYHZGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S.C14H17N5O2S.C9H11N3O4.C7H6N2O4.C5H5ClN2S/c1-18(23-2)13(20)9-4-5-10(11(8-9)19(21)22)16-12-6-7-15-14(17-12)24-3;1-19(21-2)13(20)9-4-5-11(10(15)8-9)17-12-6-7-16-14(18-12)22-3;1-11(16-2)9(13)6-3-4-7(10)8(5-6)12(14)15;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-9-5-7-3-2-4(6)8-5/h4-8H,1-3H3,(H,15,16,17);4-8H,15H2,1-3H3,(H,16,17,18);3-5H,10H2,1-2H3;1-3H,8H2,(H,10,11);2-3H,1H3.

What are the key properties of 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide?

3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide has a molecular weight of 1236.73 g/mol, XLogP of 8.18, 17 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]benzamide;4-amino-N-methoxy-N-methyl-3-nitrobenzamide;4-amino-3-nitrobenzoic acid;4-chloro-2-methylsulfanylpyrimidine;N-methoxy-N-methyl-4-[(2-methylsulfanylpyrimidin-4-yl)amino]-3-nitrobenzamide is sourced from PubChem (CID 157395964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157395964 — identifiers, structure, computed properties (public domain)

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