3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C52H71F3N14O3S — CID 158461187

IUPAC3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NC(C)(C)C)nc1Nc1cccc(C(F)(F)F)c1C.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(N)=O)c1C.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C18H27N5O2S.C17H21F3N4.C17H23N5O/c1-12(2)23-26(24,25)15-9-7-8-14(10-15)20-16-13(3)11-19-17(21-16)22-18(4,5)6;1-10-9-21-15(24-16(3,4)5)23-14(10)22-13-8-6-7-12(11(13)2)17(18,19)20;1-10-9-19-16(22-17(3,4)5)21-15(10)20-13-8-6-7-12(11(13)2)14(18)23/h7-12,23H,1-6H3,(H2,19,20,21,22);6-9H,1-5H3,(H2,21,22,23,24);6-9H,1-5H3,(H2,18,23)(H2,19,20,21,22)
InChIKeyHFEQZOPHCMEXSD-UHFFFAOYSA-N
MW1029.30 g/mol
LogP11.64
Rot. Bonds13

About 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 158461187) has the molecular formula C52H71F3N14O3S and a molecular weight of 1029.30 g/mol. Its IUPAC name is 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID158461187
Molecular FormulaC52H71F3N14O3S
Molecular Weight1029.30 g/mol
Exact Mass1028.55
IUPAC Name3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NC(C)(C)C)nc1Nc1cccc(C(F)(F)F)c1C.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(N)=O)c1C.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C18H27N5O2S.C17H21F3N4.C17H23N5O/c1-12(2)23-26(24,25)15-9-7-8-14(10-15)20-16-13(3)11-19-17(21-16)22-18(4,5)6;1-10-9-21-15(24-16(3,4)5)23-14(10)22-13-8-6-7-12(11(13)2)17(18,19)20;1-10-9-19-16(22-17(3,4)5)21-15(10)20-13-8-6-7-12(11(13)2)14(18)23/h7-12,23H,1-6H3,(H2,19,20,21,22);6-9H,1-5H3,(H2,21,22,23,24);6-9H,1-5H3,(H2,18,23)(H2,19,20,21,22)
InChIKeyHFEQZOPHCMEXSD-UHFFFAOYSA-N
XLogP11.64
TPSA238.78 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001029.30
LogP ≤ 511.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

US10450297, Example 173
CID 57584458
US10450297, Example 334
CID 57584473
US10450297, Example 107
CID 57584477
US10450297, Example 113
CID 57584568
US10450297, Example 199
CID 57584494
US10450297, Example 139
CID 57584573
US10450297, Example 197
CID 57584588
US10450297, Example 189
CID 57584618
US10450297, Example 191
CID 57584621
US10450297, Example 171
CID 57584676
US10450297, Example 88
CID 57584687
US10450297, Example 296
CID 57584710

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 158461187) is 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(F)(F)F)c1C.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(N)=O)c1C.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1.
What is the InChIKey of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is HFEQZOPHCMEXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S.C17H21F3N4.C17H23N5O/c1-12(2)23-26(24,25)15-9-7-8-14(10-15)20-16-13(3)11-19-17(21-16)22-18(4,5)6;1-10-9-21-15(24-16(3,4)5)23-14(10)22-13-8-6-7-12(11(13)2)17(18,19)20;1-10-9-19-16(22-17(3,4)5)21-15(10)20-13-8-6-7-12(11(13)2)14(18)23/h7-12,23H,1-6H3,(H2,19,20,21,22);6-9H,1-5H3,(H2,21,22,23,24);6-9H,1-5H3,(H2,18,23)(H2,19,20,21,22).
What are the key properties of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1029.30 g/mol, XLogP of 11.64, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158461187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).