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

C30H34N4O4S — CID 42829984

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

benzyl 7-methyl-5-(4-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829984) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is benzyl 7-methyl-5-(4-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-methyl-5-(4-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829984
• Molecular Formula: C30H34N4O4S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.23
• IUPAC Name: benzyl 7-methyl-5-(4-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)cc2)N2C(CC(=O)NCCN3CCOCC3)=CSC2=N1
• InChI: InChI=1S/C30H34N4O4S/c1-21-8-10-24(11-9-21)28-27(29(36)38-19-23-6-4-3-5-7-23)22(2)32-30-34(28)25(20-39-30)18-26(35)31-12-13-33-14-16-37-17-15-33/h3-11,20,28H,12-19H2,1-2H3,(H,31,35)
• InChIKey: WKJSQNFNYNBYHI-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 7-methyl-5-(4-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829984) is benzyl 7-methyl-5-(4-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 benzyl 7-methyl-5-(4-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 7-methyl-5-(4-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)cc2)N2C(CC(=O)NCCN3CCOCC3)=CSC2=N1.

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

The InChIKey is WKJSQNFNYNBYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-21-8-10-24(11-9-21)28-27(29(36)38-19-23-6-4-3-5-7-23)22(2)32-30-34(28)25(20-39-30)18-26(35)31-12-13-33-14-16-37-17-15-33/h3-11,20,28H,12-19H2,1-2H3,(H,31,35).

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

benzyl 7-methyl-5-(4-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.69 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-methyl-5-(4-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).