carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol

C43H56N10O7S2 — CID 157091034

About carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol

carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol (PubChem CID 157091034) has the molecular formula C43H56N10O7S2 and a molecular weight of 889.12 g/mol. Its IUPAC name is carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol.

Molecular Properties

• Compound Name: carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol
• PubChem CID: 157091034
• Molecular Formula: C43H56N10O7S2
• Molecular Weight: 889.12 g/mol
• Exact Mass: 888.38
• IUPAC Name: carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol
• SMILES: C.CCc1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.Cc1nc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)ncc1CO.O=C=O
• InChI: InChI=1S/C21H27N5O2S.C20H25N5O3S.CO2.CH4/c1-6-15-12-22-21(23-14(15)4)26-10-9-25-18-11-16(29(5,27)28)7-8-17(18)24-20(25)19(26)13(2)3;1-12(2)18-19-23-16-6-5-15(29(4,27)28)9-17(16)24(19)7-8-25(18)20-21-10-14(11-26)13(3)22-20;2-1-3;/h7-8,11-13,19H,6,9-10H2,1-5H3;5-6,9-10,12,18,26H,7-8,11H2,1-4H3;;1H4
• InChIKey: AEQYILKFWJRUBW-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 216.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.12
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol?

The IUPAC name of carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol (CID 157091034) is carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol.

What is the SMILES notation for carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol?

The canonical SMILES for carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol is C.CCc1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.Cc1nc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)ncc1CO.O=C=O.

What is the InChIKey of carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol?

The InChIKey is AEQYILKFWJRUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S.C20H25N5O3S.CO2.CH4/c1-6-15-12-22-21(23-14(15)4)26-10-9-25-18-11-16(29(5,27)28)7-8-17(18)24-20(25)19(26)13(2)3;1-12(2)18-19-23-16-6-5-15(29(4,27)28)9-17(16)24(19)7-8-25(18)20-21-10-14(11-26)13(3)22-20;2-1-3;/h7-8,11-13,19H,6,9-10H2,1-5H3;5-6,9-10,12,18,26H,7-8,11H2,1-4H3;;1H4.

What are the key properties of carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol?

carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol has a molecular weight of 889.12 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-(5-ethyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;methane;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol is sourced from PubChem (CID 157091034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).