tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H36N4O4S — CID 42830722

About tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830722) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830722
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)(C)C)C(c2cccc(C)c2)N2C(CC(=O)NCCN3CCOCC3)=CSC2=N1
• InChI: InChI=1S/C27H36N4O4S/c1-18-7-6-8-20(15-18)24-23(25(33)35-27(3,4)5)19(2)29-26-31(24)21(17-36-26)16-22(32)28-9-10-30-11-13-34-14-12-30/h6-8,15,17,24H,9-14,16H2,1-5H3,(H,28,32)
• InChIKey: JCUJMDORXNKSOC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830722) is tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2cccc(C)c2)N2C(CC(=O)NCCN3CCOCC3)=CSC2=N1.

What is the InChIKey of tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JCUJMDORXNKSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-18-7-6-8-20(15-18)24-23(25(33)35-27(3,4)5)19(2)29-26-31(24)21(17-36-26)16-22(32)28-9-10-30-11-13-34-14-12-30/h6-8,15,17,24H,9-14,16H2,1-5H3,(H,28,32).

What are the key properties of tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).