prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H34N4O6S — CID 98275606

About prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98275606) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98275606
• Molecular Formula: C27H34N4O6S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.22
• IUPAC Name: prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCOCC3)N2[C@@H]1c1cccc(OC)c1OC
• InChI: InChI=1S/C27H34N4O6S/c1-5-13-37-26(33)23-18(2)29-27-31(24(23)20-7-6-8-21(34-3)25(20)35-4)19(17-38-27)16-22(32)28-9-10-30-11-14-36-15-12-30/h5-8,17,24H,1,9-16H2,2-4H3,(H,28,32)/t24-/m1/s1
• InChIKey: IJYGANMPISOMSA-XMMPIXPASA-N
• XLogP: 2.85
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98275606) is prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCOCC3)N2[C@@H]1c1cccc(OC)c1OC.

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

The InChIKey is IJYGANMPISOMSA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-5-13-37-26(33)23-18(2)29-27-31(24(23)20-7-6-8-21(34-3)25(20)35-4)19(17-38-27)16-22(32)28-9-10-30-11-14-36-15-12-30/h5-8,17,24H,1,9-16H2,2-4H3,(H,28,32)/t24-/m1/s1.

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

prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 542.66 g/mol, XLogP of 2.85, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98275606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).