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

C44H53ClN8O6S2 — CID 167618201

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

tert-butyl 4-(6-chloro-2-methylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate;5-phenyl-1,3-thiazol-2-amine (PubChem CID 167618201) has the molecular formula C44H53ClN8O6S2 and a molecular weight of 889.54 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-2-methylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate;5-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-(6-chloro-2-methylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate;5-phenyl-1,3-thiazol-2-amine
• PubChem CID: 167618201
• Molecular Formula: C44H53ClN8O6S2
• Molecular Weight: 889.54 g/mol
• Exact Mass: 888.32
• IUPAC Name: tert-butyl 4-(6-chloro-2-methylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate;5-phenyl-1,3-thiazol-2-amine
• SMILES: Cc1nc(Cl)cc(OCCCC(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCCC(=O)OC(C)(C)C)n1.Nc1ncc(-c2ccccc2)s1
• InChI: InChI=1S/C22H26N4O3S.C13H19ClN2O3.C9H8N2S/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;1-9-15-10(14)8-11(16-9)18-7-5-6-12(17)19-13(2,3)4;10-9-11-6-8(12-9)7-4-2-1-3-5-7/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H,23,24,25,26);8H,5-7H2,1-4H3;1-6H,(H2,10,11)
• InChIKey: MBCDARCEIGLGCP-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 186.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.54
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-(6-chloro-2-methylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate;5-phenyl-1,3-thiazol-2-amine (CID 167618201) is tert-butyl 4-(6-chloro-2-methylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate;5-phenyl-1,3-thiazol-2-amine.

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

The canonical SMILES for tert-butyl 4-(6-chloro-2-methylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate;5-phenyl-1,3-thiazol-2-amine is Cc1nc(Cl)cc(OCCCC(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCCC(=O)OC(C)(C)C)n1.Nc1ncc(-c2ccccc2)s1.

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

The InChIKey is MBCDARCEIGLGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S.C13H19ClN2O3.C9H8N2S/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;1-9-15-10(14)8-11(16-9)18-7-5-6-12(17)19-13(2,3)4;10-9-11-6-8(12-9)7-4-2-1-3-5-7/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H,23,24,25,26);8H,5-7H2,1-4H3;1-6H,(H2,10,11).

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

tert-butyl 4-(6-chloro-2-methylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate;5-phenyl-1,3-thiazol-2-amine has a molecular weight of 889.54 g/mol, XLogP of 10.48, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-chloro-2-methylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxybutanoate;5-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 167618201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).