propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H34N4O5S — CID 98322955

About propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98322955) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98322955
• Molecular Formula: C25H34N4O5S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN(C)C)N32)c(OC)c1
• InChI: InChI=1S/C25H34N4O5S/c1-15(2)34-24(31)22-16(3)27-25-29(17(14-35-25)12-21(30)26-10-11-28(4)5)23(22)19-9-8-18(32-6)13-20(19)33-7/h8-9,13-15,23H,10-12H2,1-7H3,(H,26,30)/t23-/m0/s1
• InChIKey: GZEMRKIHLHEAON-QHCPKHFHSA-N
• XLogP: 3.30
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98322955) is propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN(C)C)N32)c(OC)c1.

What is the InChIKey of propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GZEMRKIHLHEAON-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-15(2)34-24(31)22-16(3)27-25-29(17(14-35-25)12-21(30)26-10-11-28(4)5)23(22)19-9-8-18(32-6)13-20(19)33-7/h8-9,13-15,23H,10-12H2,1-7H3,(H,26,30)/t23-/m0/s1.

What are the key properties of propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-5-(2,4-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98322955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).