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

C23H29FN4O3S — CID 42830146

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

propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830146) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830146
• Molecular Formula: C23H29FN4O3S
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.19
• IUPAC Name: propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2)N2C(CC(=O)NCCN(C)C)=CSC2=N1
• InChI: InChI=1S/C23H29FN4O3S/c1-14(2)31-22(30)20-15(3)26-23-28(21(20)16-6-8-17(24)9-7-16)18(13-32-23)12-19(29)25-10-11-27(4)5/h6-9,13-14,21H,10-12H2,1-5H3,(H,25,29)
• InChIKey: OEDNBMFLLNRQCL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830146) is propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2)N2C(CC(=O)NCCN(C)C)=CSC2=N1.

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

The InChIKey is OEDNBMFLLNRQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-14(2)31-22(30)20-15(3)26-23-28(21(20)16-6-8-17(24)9-7-16)18(13-32-23)12-19(29)25-10-11-27(4)5/h6-9,13-14,21H,10-12H2,1-5H3,(H,25,29).

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

propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).