N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C50H66N12O9S2 — CID 167549304

About N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 167549304) has the molecular formula C50H66N12O9S2 and a molecular weight of 1043.29 g/mol. Its IUPAC name is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 167549304
• Molecular Formula: C50H66N12O9S2
• Molecular Weight: 1043.29 g/mol
• Exact Mass: 1042.45
• IUPAC Name: N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C25H32N6O4S.C16H17N5OS.C9H17NO4/c1-16(31(6)24(33)35-25(3,4)5)22(32)26-12-13-34-21-14-20(28-17(2)29-21)30-23-27-15-19(36-23)18-10-8-7-9-11-18;1-11-19-14(9-15(20-11)22-8-7-17)21-16-18-10-13(23-16)12-5-3-2-4-6-12;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h7-11,14-16H,12-13H2,1-6H3,(H,26,32)(H,27,28,29,30);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);6H,1-5H3,(H,11,12)/t16-;;6-/m0.0/s1
• InChIKey: CEYQCNBQEFACHN-KVDKIPNZSA-N
• XLogP: 8.72
• TPSA: 271.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.29
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 167549304) is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

What is the SMILES notation for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The canonical SMILES for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.

What is the InChIKey of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The InChIKey is CEYQCNBQEFACHN-KVDKIPNZSA-N. The full InChI is InChI=1S/C25H32N6O4S.C16H17N5OS.C9H17NO4/c1-16(31(6)24(33)35-25(3,4)5)22(32)26-12-13-34-21-14-20(28-17(2)29-21)30-23-27-15-19(36-23)18-10-8-7-9-11-18;1-11-19-14(9-15(20-11)22-8-7-17)21-16-18-10-13(23-16)12-5-3-2-4-6-12;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h7-11,14-16H,12-13H2,1-6H3,(H,26,32)(H,27,28,29,30);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);6H,1-5H3,(H,11,12)/t16-;;6-/m0.0/s1.

What are the key properties of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 1043.29 g/mol, XLogP of 8.72, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 167549304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).