ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C20H20BrFN4O4S2 — CID 155775475

About ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155775475) has the molecular formula C20H20BrFN4O4S2 and a molecular weight of 543.44 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 155775475
• Molecular Formula: C20H20BrFN4O4S2
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.01
• IUPAC Name: ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CNS(=O)(=O)C2CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C20H20BrFN4O4S2/c1-2-30-20(27)16-15(10-24-32(28,29)12-4-5-12)25-18(19-23-7-8-31-19)26-17(16)13-6-3-11(22)9-14(13)21/h3,6-9,12,17,24H,2,4-5,10H2,1H3,(H,25,26)
• InChIKey: NAVAVSXYXNNONQ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 109.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 155775475) is ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CNS(=O)(=O)C2CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.

What is the InChIKey of ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is NAVAVSXYXNNONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O4S2/c1-2-30-20(27)16-15(10-24-32(28,29)12-4-5-12)25-18(19-23-7-8-31-19)26-17(16)13-6-3-11(22)9-14(13)21/h3,6-9,12,17,24H,2,4-5,10H2,1H3,(H,25,26).

What are the key properties of ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 543.44 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155775475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).