tert-butyl 4-(6-chloro-2-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine

C42H61ClN8O6S2 — CID 167694172

About tert-butyl 4-(6-chloro-2-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine

tert-butyl 4-(6-chloro-2-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine (PubChem CID 167694172) has the molecular formula C42H61ClN8O6S2 and a molecular weight of 873.59 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-2-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-(6-chloro-2-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine
• PubChem CID: 167694172
• Molecular Formula: C42H61ClN8O6S2
• Molecular Weight: 873.59 g/mol
• Exact Mass: 872.38
• IUPAC Name: tert-butyl 4-(6-chloro-2-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine
• SMILES: CCc1nc(Cl)cc(OCCCC(=O)OC(C)(C)C)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)OC(C)(C)C)n1.Nc1ncc(C2CCC2)s1
• InChI: InChI=1S/C21H30N4O3S.C14H21ClN2O3.C7H10N2S/c1-5-16-23-17(25-20-22-13-15(29-20)14-8-6-9-14)12-18(24-16)27-11-7-10-19(26)28-21(2,3)4;1-5-11-16-10(15)9-12(17-11)19-8-6-7-13(18)20-14(2,3)4;8-7-9-4-6(10-7)5-2-1-3-5/h12-14H,5-11H2,1-4H3,(H,22,23,24,25);9H,5-8H2,1-4H3;4-5H,1-3H2,(H2,8,9)
• InChIKey: XJYLOQFVRVCJEN-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 186.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.59
LogP ≤ 5	10.19
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-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine?

The IUPAC name of tert-butyl 4-(6-chloro-2-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine (CID 167694172) is tert-butyl 4-(6-chloro-2-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine.

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

The canonical SMILES for tert-butyl 4-(6-chloro-2-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine is CCc1nc(Cl)cc(OCCCC(=O)OC(C)(C)C)n1.CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)OC(C)(C)C)n1.Nc1ncc(C2CCC2)s1.

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

The InChIKey is XJYLOQFVRVCJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.C14H21ClN2O3.C7H10N2S/c1-5-16-23-17(25-20-22-13-15(29-20)14-8-6-9-14)12-18(24-16)27-11-7-10-19(26)28-21(2,3)4;1-5-11-16-10(15)9-12(17-11)19-8-6-7-13(18)20-14(2,3)4;8-7-9-4-6(10-7)5-2-1-3-5/h12-14H,5-11H2,1-4H3,(H,22,23,24,25);9H,5-8H2,1-4H3;4-5H,1-3H2,(H2,8,9).

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

tert-butyl 4-(6-chloro-2-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine has a molecular weight of 873.59 g/mol, XLogP of 10.19, 16 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-ethylpyrimidin-4-yl)oxybutanoate;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;5-cyclobutyl-1,3-thiazol-2-amine is sourced from PubChem (CID 167694172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).