1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate

C22H29BrFN5O2S2 — CID 144966123

About 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate

1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate (PubChem CID 144966123) has the molecular formula C22H29BrFN5O2S2 and a molecular weight of 558.54 g/mol. Its IUPAC name is 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate.

Molecular Properties

• Compound Name: 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
• PubChem CID: 144966123
• Molecular Formula: C22H29BrFN5O2S2
• Molecular Weight: 558.54 g/mol
• Exact Mass: 557.09
• IUPAC Name: 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
• SMILES: CC.CCOC(=O)C1=C2CN(SNC)CCN2C(c2nccs2)=NC1.Fc1cccc(Br)c1
• InChI: InChI=1S/C14H19N5O2S2.C6H4BrF.C2H6/c1-3-21-14(20)10-8-17-12(13-16-4-7-22-13)19-6-5-18(23-15-2)9-11(10)19;7-5-2-1-3-6(8)4-5;1-2/h4,7,15H,3,5-6,8-9H2,1-2H3;1-4H;1-2H3
• InChIKey: XPNQDNJHMUBXHP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 70.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?

The IUPAC name of 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate (CID 144966123) is 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate.

What is the SMILES notation for 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?

The canonical SMILES for 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate is CC.CCOC(=O)C1=C2CN(SNC)CCN2C(c2nccs2)=NC1.Fc1cccc(Br)c1.

What is the InChIKey of 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?

The InChIKey is XPNQDNJHMUBXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S2.C6H4BrF.C2H6/c1-3-21-14(20)10-8-17-12(13-16-4-7-22-13)19-6-5-18(23-15-2)9-11(10)19;7-5-2-1-3-6(8)4-5;1-2/h4,7,15H,3,5-6,8-9H2,1-2H3;1-4H;1-2H3.

What are the key properties of 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?

1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate has a molecular weight of 558.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate is sourced from PubChem (CID 144966123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).