3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine

C54H76N14O6S2 — CID 158658843

About 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine

3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 158658843) has the molecular formula C54H76N14O6S2 and a molecular weight of 1081.43 g/mol. Its IUPAC name is 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 158658843
• Molecular Formula: C54H76N14O6S2
• Molecular Weight: 1081.43 g/mol
• Exact Mass: 1080.55
• IUPAC Name: 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(=O)NC(C)C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C19H27N5O3S.C19H27N5O.C16H22N4O2S/c1-14-13-20-18(23-19(2,3)4)22-17(14)21-15-6-5-7-16(12-15)28(25,26)24-8-10-27-11-9-24;1-12(2)21-17(25)14-8-7-9-15(10-14)22-16-13(3)11-20-18(23-16)24-19(4,5)6;1-11-10-17-15(20-16(2,3)4)19-14(11)18-12-7-6-8-13(9-12)23(5,21)22/h5-7,12-13H,8-11H2,1-4H3,(H2,20,21,22,23);7-12H,1-6H3,(H,21,25)(H2,20,22,23,24);6-10H,1-5H3,(H2,17,18,19,20)
• InChIKey: ICMNIJHKDCKUAP-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 259.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1081.43
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 158658843) is 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(=O)NC(C)C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(C)(=O)=O)c1.

What is the InChIKey of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is ICMNIJHKDCKUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S.C19H27N5O.C16H22N4O2S/c1-14-13-20-18(23-19(2,3)4)22-17(14)21-15-6-5-7-16(12-15)28(25,26)24-8-10-27-11-9-24;1-12(2)21-17(25)14-8-7-9-15(10-14)22-16-13(3)11-20-18(23-16)24-19(4,5)6;1-11-10-17-15(20-16(2,3)4)19-14(11)18-12-7-6-8-13(9-12)23(5,21)22/h5-7,12-13H,8-11H2,1-4H3,(H2,20,21,22,23);7-12H,1-6H3,(H,21,25)(H2,20,22,23,24);6-10H,1-5H3,(H2,17,18,19,20).

What are the key properties of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?

3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1081.43 g/mol, XLogP of 9.78, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158658843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).