ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N4O4S — CID 42827575

About ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42827575) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42827575
• Molecular Formula: C31H30N4O4S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.20
• IUPAC Name: ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N2C1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C31H30N4O4S/c1-3-38-30(37)28-21(2)34-31-35(24(20-40-31)19-27(36)33-17-15-23-11-7-8-16-32-23)29(28)22-10-9-14-26(18-22)39-25-12-5-4-6-13-25/h4-14,16,18,20,29H,3,15,17,19H2,1-2H3,(H,33,36)
• InChIKey: NFHQHSCRUMSPPU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42827575) is ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N2C1c1cccc(Oc2ccccc2)c1.

What is the InChIKey of ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NFHQHSCRUMSPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-3-38-30(37)28-21(2)34-31-35(24(20-40-31)19-27(36)33-17-15-23-11-7-8-16-32-23)29(28)22-10-9-14-26(18-22)39-25-12-5-4-6-13-25/h4-14,16,18,20,29H,3,15,17,19H2,1-2H3,(H,33,36).

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

ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 554.67 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42827575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).