carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine

C52H55N13O10S2 — CID 157162332

About carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine

carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine (PubChem CID 157162332) has the molecular formula C52H55N13O10S2 and a molecular weight of 1086.23 g/mol. Its IUPAC name is carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine.

Molecular Properties

• Compound Name: carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
• PubChem CID: 157162332
• Molecular Formula: C52H55N13O10S2
• Molecular Weight: 1086.23 g/mol
• Exact Mass: 1085.36
• IUPAC Name: carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cccnc1.O=C=O.[C-]#[N+]c1cncc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)c1
• InChI: InChI=1S/C26H27N7O4S.C25H28N6O4S.CO2/c1-16-11-29-25(30-12-16)17(2)18(3)38(34,35)15-23-31-32-26(19-10-20(27-4)14-28-13-19)33(23)24-21(36-5)8-7-9-22(24)37-6;1-16-12-27-24(28-13-16)17(2)18(3)36(32,33)15-22-29-30-25(19-8-7-11-26-14-19)31(22)23-20(34-4)9-6-10-21(23)35-5;2-1-3/h7-14,17-18H,15H2,1-3,5-6H3;6-14,17-18H,15H2,1-5H3;/t2*17-,18-;/m00./s1
• InChIKey: AMNFTZDOQZKBRH-WXDNKDGCSA-N
• XLogP: 7.07
• TPSA: 282.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.23
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?

The IUPAC name of carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine (CID 157162332) is carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine.

What is the SMILES notation for carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?

The canonical SMILES for carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cccnc1.O=C=O.[C-]#[N+]c1cncc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)c1.

What is the InChIKey of carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?

The InChIKey is AMNFTZDOQZKBRH-WXDNKDGCSA-N. The full InChI is InChI=1S/C26H27N7O4S.C25H28N6O4S.CO2/c1-16-11-29-25(30-12-16)17(2)18(3)38(34,35)15-23-31-32-26(19-10-20(27-4)14-28-13-19)33(23)24-21(36-5)8-7-9-22(24)37-6;1-16-12-27-24(28-13-16)17(2)18(3)36(32,33)15-22-29-30-25(19-8-7-11-26-14-19)31(22)23-20(34-4)9-6-10-21(23)35-5;2-1-3/h7-14,17-18H,15H2,1-3,5-6H3;6-14,17-18H,15H2,1-5H3;/t2*17-,18-;/m00./s1.

What are the key properties of carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?

carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine has a molecular weight of 1086.23 g/mol, XLogP of 7.07, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine is sourced from PubChem (CID 157162332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).