5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride

C38H33ClF6N10O6S2 — CID 157130673

IUPAC5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride
SMILESCc1ccc(N)cc1C(=O)Nc1cnc(N)nc1.Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1.O=S(=O)(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N5O3S.C12H13N5O.C7H4ClF3O2S/c1-11-5-6-13(8-16(11)17(28)26-14-9-24-18(23)25-10-14)27-31(29,30)15-4-2-3-12(7-15)19(20,21)22;1-7-2-3-8(13)4-10(7)11(18)17-9-5-15-12(14)16-6-9;8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h2-10,27H,1H3,(H,26,28)(H2,23,24,25);2-6H,13H2,1H3,(H,17,18)(H2,14,15,16);1-4H
InChIKeyAJAKYPVDIJVFED-UHFFFAOYSA-N
MW939.32 g/mol
LogP7.27
Rot. Bonds8

About 5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride

5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 157130673) has the molecular formula C38H33ClF6N10O6S2 and a molecular weight of 939.32 g/mol. Its IUPAC name is 5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID157130673
Molecular FormulaC38H33ClF6N10O6S2
Molecular Weight939.32 g/mol
Exact Mass938.16
IUPAC Name5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride
SMILESCc1ccc(N)cc1C(=O)Nc1cnc(N)nc1.Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1.O=S(=O)(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N5O3S.C12H13N5O.C7H4ClF3O2S/c1-11-5-6-13(8-16(11)17(28)26-14-9-24-18(23)25-10-14)27-31(29,30)15-4-2-3-12(7-15)19(20,21)22;1-7-2-3-8(13)4-10(7)11(18)17-9-5-15-12(14)16-6-9;8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h2-10,27H,1H3,(H,26,28)(H2,23,24,25);2-6H,13H2,1H3,(H,17,18)(H2,14,15,16);1-4H
InChIKeyAJAKYPVDIJVFED-UHFFFAOYSA-N
XLogP7.27
TPSA268.13 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500939.32
LogP ≤ 57.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Aminopyrimidine amide, 16
CID 16116847
Aminopyrimidine amide urea, 23b
CID 16118191
Aminopyrimidine amide, 18
CID 16118193
Aminopyrimidine amide, 13b
CID 16118737
2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
CID 24823590
Aminopyrimidine amide urea, 23a
CID 16118603
Aminopyrimidine amide, 29
CID 24823738
2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 44629659
N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 71555945
N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556633
N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 86302101
N-(2-anilinopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644800

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride (CID 157130673) is 5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride is Cc1ccc(N)cc1C(=O)Nc1cnc(N)nc1.Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1.O=S(=O)(Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is AJAKYPVDIJVFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3S.C12H13N5O.C7H4ClF3O2S/c1-11-5-6-13(8-16(11)17(28)26-14-9-24-18(23)25-10-14)27-31(29,30)15-4-2-3-12(7-15)19(20,21)22;1-7-2-3-8(13)4-10(7)11(18)17-9-5-15-12(14)16-6-9;8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h2-10,27H,1H3,(H,26,28)(H2,23,24,25);2-6H,13H2,1H3,(H,17,18)(H2,14,15,16);1-4H.
What are the key properties of 5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride?
5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 939.32 g/mol, XLogP of 7.27, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide;3-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 157130673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).