ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H25BrN2O4S — CID 126393188

About ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126393188) has the molecular formula C25H25BrN2O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126393188
• Molecular Formula: C25H25BrN2O4S
• Molecular Weight: 529.46 g/mol
• Exact Mass: 528.07
• IUPAC Name: ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(OC)c(OCc2ccc(C)cc2)cc1Br
• InChI: InChI=1S/C25H25BrN2O4S/c1-5-31-24(29)22-16(3)27-25-28(10-11-33-25)23(22)18-12-20(30-4)21(13-19(18)26)32-14-17-8-6-15(2)7-9-17/h6-13,23H,5,14H2,1-4H3/t23-/m0/s1
• InChIKey: VUVBIZIAXJYOHS-QHCPKHFHSA-N
• XLogP: 6.11
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126393188) is ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(OC)c(OCc2ccc(C)cc2)cc1Br.

What is the InChIKey of ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VUVBIZIAXJYOHS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25BrN2O4S/c1-5-31-24(29)22-16(3)27-25-28(10-11-33-25)23(22)18-12-20(30-4)21(13-19(18)26)32-14-17-8-6-15(2)7-9-17/h6-13,23H,5,14H2,1-4H3/t23-/m0/s1.

What are the key properties of ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.46 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126393188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).