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

C22H25BrFN7O3S — CID 144576517

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

ethyl 6-[[3-[amino(diazenyl)methyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 144576517) has the molecular formula C22H25BrFN7O3S and a molecular weight of 566.46 g/mol. Its IUPAC name is ethyl 6-[[3-[amino(diazenyl)methyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[3-[amino(diazenyl)methyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 144576517
• Molecular Formula: C22H25BrFN7O3S
• Molecular Weight: 566.46 g/mol
• Exact Mass: 565.09
• IUPAC Name: ethyl 6-[[3-[amino(diazenyl)methyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: [H]/N=N\C(N)C1COCCN1CC1=C(C(=O)OCC)C(c2ccc(F)cc2Br)N=C(c2nccs2)N1
• InChI: InChI=1S/C22H25BrFN7O3S/c1-2-34-22(32)17-15(10-31-6-7-33-11-16(31)19(25)30-26)28-20(21-27-5-8-35-21)29-18(17)13-4-3-12(24)9-14(13)23/h3-5,8-9,16,18-19,26H,2,6-7,10-11,25H2,1H3,(H,28,29)/b30-26-
• InChIKey: NVBGPTSJABXDIR-BXVZCJGGSA-N
• XLogP: 2.97
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[[3-[amino(diazenyl)methyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 144576517) is ethyl 6-[[3-[amino(diazenyl)methyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[[3-[amino(diazenyl)methyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is [H]/N=N\C(N)C1COCCN1CC1=C(C(=O)OCC)C(c2ccc(F)cc2Br)N=C(c2nccs2)N1.

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

The InChIKey is NVBGPTSJABXDIR-BXVZCJGGSA-N. The full InChI is InChI=1S/C22H25BrFN7O3S/c1-2-34-22(32)17-15(10-31-6-7-33-11-16(31)19(25)30-26)28-20(21-27-5-8-35-21)29-18(17)13-4-3-12(24)9-14(13)23/h3-5,8-9,16,18-19,26H,2,6-7,10-11,25H2,1H3,(H,28,29)/b30-26-.

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

ethyl 6-[[3-[amino(diazenyl)methyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 566.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[3-[amino(diazenyl)methyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 144576517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).