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

IUPAC3-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
SMILESCON(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-]
InChIInChI=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
InChIKeyBMOOTHHSYHZGDC-UHFFFAOYSA-N
MW1236.73 g/mol
LogP8.18
Rot. Bonds17

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 Name3-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 CID157395964
Molecular FormulaC49H54ClN17O14S3
Molecular Weight1236.73 g/mol
Exact Mass1235.29
IUPAC Name3-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
SMILESCON(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-]
InChIInChI=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
InChIKeyBMOOTHHSYHZGDC-UHFFFAOYSA-N
XLogP8.18
TPSA434.80 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001236.73
LogP ≤ 58.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

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'}

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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).