3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate

C66H77Cl3F6IN27O11 — CID 159380646

IUPAC3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate
SMILESC.CN.CNc1ncc(N)c(N)n1.CNc1ncc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3C)ccc2C)c(N)n1.CNc1ncc([N+](=O)[O-])c(N)n1.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1I.Cc1cccc(C)n1.N.Nc1nc(Cl)ncc1[N+](=O)[O-].O.O=[N+]([O-])c1cnc(Cl)nc1Cl.[C-]#[O+]
InChIInChI=1S/C22H21F3N6O2.C16H13F3INO.C7H9N.C5H7N5O2.C5H9N5.C4HCl2N3O2.C4H3ClN4O2.CH5N.CO.CH4.H3N.H2O/c1-11-7-8-13(19(32)29-16-6-4-5-15(12(16)2)22(23,24)25)9-14(11)20(33)30-17-10-28-21(27-3)31-18(17)26;1-9-6-7-11(8-13(9)20)15(22)21-14-5-3-4-12(10(14)2)16(17,18)19;1-6-4-3-5-7(2)8-6;1-7-5-8-2-3(10(11)12)4(6)9-5;1-8-5-9-2-3(6)4(7)10-5;5-3-2(9(10)11)1-7-4(6)8-3;5-4-7-1-2(9(10)11)3(6)8-4;2*1-2;;;/h4-10H,1-3H3,(H,29,32)(H,30,33)(H3,26,27,28,31);3-8H,1-2H3,(H,21,22);3-5H,1-2H3;2H,1H3,(H3,6,7,8,9);2H,6H2,1H3,(H3,7,8,9,10);1H;1H,(H2,6,7,8);2H2,1H3;;1H4;1H3;1H2
InChIKeyPUUZSVNJNPZROW-UHFFFAOYSA-N
MW1771.77 g/mol
LogP12.63
Rot. Bonds12

About 3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate

3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate (PubChem CID 159380646) has the molecular formula C66H77Cl3F6IN27O11 and a molecular weight of 1771.77 g/mol. Its IUPAC name is 3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate.

Molecular Properties

Compound Name3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate
PubChem CID159380646
Molecular FormulaC66H77Cl3F6IN27O11
Molecular Weight1771.77 g/mol
Exact Mass1769.43
IUPAC Name3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate
SMILESC.CN.CNc1ncc(N)c(N)n1.CNc1ncc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3C)ccc2C)c(N)n1.CNc1ncc([N+](=O)[O-])c(N)n1.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1I.Cc1cccc(C)n1.N.Nc1nc(Cl)ncc1[N+](=O)[O-].O.O=[N+]([O-])c1cnc(Cl)nc1Cl.[C-]#[O+]
InChIInChI=1S/C22H21F3N6O2.C16H13F3INO.C7H9N.C5H7N5O2.C5H9N5.C4HCl2N3O2.C4H3ClN4O2.CH5N.CO.CH4.H3N.H2O/c1-11-7-8-13(19(32)29-16-6-4-5-15(12(16)2)22(23,24)25)9-14(11)20(33)30-17-10-28-21(27-3)31-18(17)26;1-9-6-7-11(8-13(9)20)15(22)21-14-5-3-4-12(10(14)2)16(17,18)19;1-6-4-3-5-7(2)8-6;1-7-5-8-2-3(10(11)12)4(6)9-5;1-8-5-9-2-3(6)4(7)10-5;5-3-2(9(10)11)1-7-4(6)8-3;5-4-7-1-2(9(10)11)3(6)8-4;2*1-2;;;/h4-10H,1-3H3,(H,29,32)(H,30,33)(H3,26,27,28,31);3-8H,1-2H3,(H,21,22);3-5H,1-2H3;2H,1H3,(H3,6,7,8,9);2H,6H2,1H3,(H3,7,8,9,10);1H;1H,(H2,6,7,8);2H2,1H3;;1H4;1H3;1H2
InChIKeyPUUZSVNJNPZROW-UHFFFAOYSA-N
XLogP12.63
TPSA637.12 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001771.77
LogP ≤ 512.63
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate?
The IUPAC name of 3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate (CID 159380646) is 3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate.
What is the SMILES notation for 3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate?
The canonical SMILES for 3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate is C.CN.CNc1ncc(N)c(N)n1.CNc1ncc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3C)ccc2C)c(N)n1.CNc1ncc([N+](=O)[O-])c(N)n1.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1I.Cc1cccc(C)n1.N.Nc1nc(Cl)ncc1[N+](=O)[O-].O.O=[N+]([O-])c1cnc(Cl)nc1Cl.[C-]#[O+].
What is the InChIKey of 3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate?
The InChIKey is PUUZSVNJNPZROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2.C16H13F3INO.C7H9N.C5H7N5O2.C5H9N5.C4HCl2N3O2.C4H3ClN4O2.CH5N.CO.CH4.H3N.H2O/c1-11-7-8-13(19(32)29-16-6-4-5-15(12(16)2)22(23,24)25)9-14(11)20(33)30-17-10-28-21(27-3)31-18(17)26;1-9-6-7-11(8-13(9)20)15(22)21-14-5-3-4-12(10(14)2)16(17,18)19;1-6-4-3-5-7(2)8-6;1-7-5-8-2-3(10(11)12)4(6)9-5;1-8-5-9-2-3(6)4(7)10-5;5-3-2(9(10)11)1-7-4(6)8-3;5-4-7-1-2(9(10)11)3(6)8-4;2*1-2;;;/h4-10H,1-3H3,(H,29,32)(H,30,33)(H3,26,27,28,31);3-8H,1-2H3,(H,21,22);3-5H,1-2H3;2H,1H3,(H3,6,7,8,9);2H,6H2,1H3,(H3,7,8,9,10);1H;1H,(H2,6,7,8);2H2,1H3;;1H4;1H3;1H2.
What are the key properties of 3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate?
3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate has a molecular weight of 1771.77 g/mol, XLogP of 12.63, 12 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-amino-2-(methylamino)pyrimidin-5-yl]-4-methyl-1-N-[2-methyl-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;azane;carbon monoxide;2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;2,6-dimethylpyridine;3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide;methanamine;methane;2-N-methyl-5-nitropyrimidine-2,4-diamine;2-N-methylpyrimidine-2,4,5-triamine;hydrate is sourced from PubChem (CID 159380646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).