N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate

C38H43N9O4S2 — CID 167667828

About N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate

N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate (PubChem CID 167667828) has the molecular formula C38H43N9O4S2 and a molecular weight of 753.96 g/mol. Its IUPAC name is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate.

Molecular Properties

• Compound Name: N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate
• PubChem CID: 167667828
• Molecular Formula: C38H43N9O4S2
• Molecular Weight: 753.96 g/mol
• Exact Mass: 753.29
• IUPAC Name: N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate
• SMILES: Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCCC(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1
• InChI: InChI=1S/C22H26N4O3S.C16H17N5OS/c1-15-24-18(26-21-23-14-17(30-21)16-9-6-5-7-10-16)13-19(25-15)28-12-8-11-20(27)29-22(2,3)4;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/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H,23,24,25,26);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21)
• InChIKey: SWYBWGVWYUJWRT-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 172.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.96
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate?

The IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate (CID 167667828) is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate.

What is the SMILES notation for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate?

The canonical SMILES for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate is Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCCC(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.

What is the InChIKey of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate?

The InChIKey is SWYBWGVWYUJWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S.C16H17N5OS/c1-15-24-18(26-21-23-14-17(30-21)16-9-6-5-7-10-16)13-19(25-15)28-12-8-11-20(27)29-22(2,3)4;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/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H,23,24,25,26);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21).

What are the key properties of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate?

N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate has a molecular weight of 753.96 g/mol, XLogP of 8.14, 14 rotatable bonds, 3 hydrogen bond donors, and 15 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 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate is sourced from PubChem (CID 167667828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).