methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H30FN3O3S — CID 46112158

About methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112158) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46112158
• Molecular Formula: C24H30FN3O3S
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.20
• IUPAC Name: methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCN(CCC)C(=O)CC1=CSC2=NC(CC)=C(C(=O)OC)C(c3cccc(F)c3)N12
• InChI: InChI=1S/C24H30FN3O3S/c1-5-11-27(12-6-2)20(29)14-18-15-32-24-26-19(7-3)21(23(30)31-4)22(28(18)24)16-9-8-10-17(25)13-16/h8-10,13,15,22H,5-7,11-12,14H2,1-4H3
• InChIKey: XXFPMZZTMUAEDB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112158) is methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCN(CCC)C(=O)CC1=CSC2=NC(CC)=C(C(=O)OC)C(c3cccc(F)c3)N12.

What is the InChIKey of methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XXFPMZZTMUAEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-5-11-27(12-6-2)20(29)14-18-15-32-24-26-19(7-3)21(23(30)31-4)22(28(18)24)16-9-8-10-17(25)13-16/h8-10,13,15,22H,5-7,11-12,14H2,1-4H3.

What are the key properties of methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(dipropylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).