dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate

C40H40Br2F2K2N6O12S3 — CID 159949838

About dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate

dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate (PubChem CID 159949838) has the molecular formula C40H40Br2F2K2N6O12S3 and a molecular weight of 1168.99 g/mol. Its IUPAC name is dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate.

Molecular Properties

• Compound Name: dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate
• PubChem CID: 159949838
• Molecular Formula: C40H40Br2F2K2N6O12S3
• Molecular Weight: 1168.99 g/mol
• Exact Mass: 1165.95
• IUPAC Name: dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate
• SMILES: CCOC(=O)C1=C(COCCOS(C)(=O)=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C2COCCN2C(c2nccs2)=NC1c1ccc(F)cc1Br.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C20H21BrFN3O6S2.C19H17BrFN3O3S.CH2O3.2K.H/c1-3-30-20(26)16-15(11-29-7-8-31-33(2,27)28)24-18(19-23-6-9-32-19)25-17(16)13-5-4-12(22)10-14(13)21;1-2-27-19(25)15-14-10-26-7-6-24(14)17(18-22-5-8-28-18)23-16(15)12-4-3-11(21)9-13(12)20;2-1-4-3;;;/h4-6,9-10,17H,3,7-8,11H2,1-2H3,(H,24,25);3-5,8-9,16H,2,6-7,10H2,1H3;1,3H;;;/q;;;2*+1;-1/p-1
• InChIKey: OINALBHCUASOBC-UHFFFAOYSA-M
• XLogP: -0.80
• TPSA: 229.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.99
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate?

The IUPAC name of dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate (CID 159949838) is dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate.

What is the SMILES notation for dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate?

The canonical SMILES for dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate is CCOC(=O)C1=C(COCCOS(C)(=O)=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C2COCCN2C(c2nccs2)=NC1c1ccc(F)cc1Br.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate?

The InChIKey is OINALBHCUASOBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21BrFN3O6S2.C19H17BrFN3O3S.CH2O3.2K.H/c1-3-30-20(26)16-15(11-29-7-8-31-33(2,27)28)24-18(19-23-6-9-32-19)25-17(16)13-5-4-12(22)10-14(13)21;1-2-27-19(25)15-14-10-26-7-6-24(14)17(18-22-5-8-28-18)23-16(15)12-4-3-11(21)9-13(12)20;2-1-4-3;;;/h4-6,9-10,17H,3,7-8,11H2,1-2H3,(H,24,25);3-5,8-9,16H,2,6-7,10H2,1H3;1,3H;;;/q;;;2*+1;-1/p-1.

What are the key properties of dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate?

dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate has a molecular weight of 1168.99 g/mol, XLogP of -0.80, 15 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate is sourced from PubChem (CID 159949838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).