chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane

C28H33ClF2N4O5S — CID 144745389

About chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane

chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane (PubChem CID 144745389) has the molecular formula C28H33ClF2N4O5S and a molecular weight of 611.11 g/mol. Its IUPAC name is chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane.

Molecular Properties

• Compound Name: chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane
• PubChem CID: 144745389
• Molecular Formula: C28H33ClF2N4O5S
• Molecular Weight: 611.11 g/mol
• Exact Mass: 610.18
• IUPAC Name: chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane
• SMILES: CC.CCl.COC(=O)C1=C(CN2C3COCC34CC(C(=O)O)CC24)NC(c2nccs2)=NC1c1ccc(F)c(F)c1
• InChI: InChI=1S/C25H24F2N4O5S.C2H6.CH3Cl/c1-35-24(34)19-16(9-31-17-7-13(23(32)33)8-25(17)11-36-10-18(25)31)29-21(22-28-4-5-37-22)30-20(19)12-2-3-14(26)15(27)6-12;2*1-2/h2-6,13,17-18,20H,7-11H2,1H3,(H,29,30)(H,32,33);1-2H3;1H3
• InChIKey: BKLWMOXIYJJPBK-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.11
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane?

The IUPAC name of chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane (CID 144745389) is chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane.

What is the SMILES notation for chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane?

The canonical SMILES for chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane is CC.CCl.COC(=O)C1=C(CN2C3COCC34CC(C(=O)O)CC24)NC(c2nccs2)=NC1c1ccc(F)c(F)c1.

What is the InChIKey of chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane?

The InChIKey is BKLWMOXIYJJPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O5S.C2H6.CH3Cl/c1-35-24(34)19-16(9-31-17-7-13(23(32)33)8-25(17)11-36-10-18(25)31)29-21(22-28-4-5-37-22)30-20(19)12-2-3-14(26)15(27)6-12;2*1-2/h2-6,13,17-18,20H,7-11H2,1H3,(H,29,30)(H,32,33);1-2H3;1H3.

What are the key properties of chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane?

chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane has a molecular weight of 611.11 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;6-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylic acid;ethane is sourced from PubChem (CID 144745389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).