tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H30N4O3S — CID 42830721

About tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830721) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830721
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-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)NCc3ccncc3)=CSC2=N1
• InChI: InChI=1S/C27H30N4O3S/c1-17-7-6-8-20(13-17)24-23(25(33)34-27(3,4)5)18(2)30-26-31(24)21(16-35-26)14-22(32)29-15-19-9-11-28-12-10-19/h6-13,16,24H,14-15H2,1-5H3,(H,29,32)
• InChIKey: VKBVUKRKYCAMSN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830721) is tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-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-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-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)NCc3ccncc3)=CSC2=N1.

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

The InChIKey is VKBVUKRKYCAMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-17-7-6-8-20(13-17)24-23(25(33)34-27(3,4)5)18(2)30-26-31(24)21(16-35-26)14-22(32)29-15-19-9-11-28-12-10-19/h6-13,16,24H,14-15H2,1-5H3,(H,29,32).

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

tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).