potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride

C38H55F2KN12O11S — CID 160582249

IUPACpotassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride
SMILESC.CCC[C@H](C)Oc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C)nc2)n1.CCOC(=O)CN(Cc1ccc(C)nc1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].CF.[F-].[K+]
InChIInChI=1S/C20H28N6O5.C16H20N6O6S.CH3F.CH4.FH.K/c1-5-7-14(4)31-20-23-18(21)17(26(28)29)19(24-20)25(12-16(27)30-6-2)11-15-9-8-13(3)22-10-15;1-4-28-12(23)9-21(8-11-6-5-10(2)18-7-11)15-13(22(24)25)14(17)19-16(20-15)29(3,26)27;1-2;;;/h8-10,14H,5-7,11-12H2,1-4H3,(H2,21,23,24);5-7H,4,8-9H2,1-3H3,(H2,17,19,20);1H3;1H4;1H;/q;;;;;+1/p-1/t14-;;;;;/m0...../s1
InChIKeyRBXXFPAMXRRREZ-FAYOTWMKSA-M
MW965.09 g/mol
LogP-1.32
Rot. Bonds19

About potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride

potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride (PubChem CID 160582249) has the molecular formula C38H55F2KN12O11S and a molecular weight of 965.09 g/mol. Its IUPAC name is potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride.

Molecular Properties

Compound Namepotassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride
PubChem CID160582249
Molecular FormulaC38H55F2KN12O11S
Molecular Weight965.09 g/mol
Exact Mass964.34
IUPAC Namepotassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride
SMILESC.CCC[C@H](C)Oc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C)nc2)n1.CCOC(=O)CN(Cc1ccc(C)nc1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].CF.[F-].[K+]
InChIInChI=1S/C20H28N6O5.C16H20N6O6S.CH3F.CH4.FH.K/c1-5-7-14(4)31-20-23-18(21)17(26(28)29)19(24-20)25(12-16(27)30-6-2)11-15-9-8-13(3)22-10-15;1-4-28-12(23)9-21(8-11-6-5-10(2)18-7-11)15-13(22(24)25)14(17)19-16(20-15)29(3,26)27;1-2;;;/h8-10,14H,5-7,11-12H2,1-4H3,(H2,21,23,24);5-7H,4,8-9H2,1-3H3,(H2,17,19,20);1H3;1H4;1H;/q;;;;;+1/p-1/t14-;;;;;/m0...../s1
InChIKeyRBXXFPAMXRRREZ-FAYOTWMKSA-M
XLogP-1.32
TPSA318.11 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.09
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride?
The IUPAC name of potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride (CID 160582249) is potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride.
What is the SMILES notation for potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride?
The canonical SMILES for potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride is C.CCC[C@H](C)Oc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C)nc2)n1.CCOC(=O)CN(Cc1ccc(C)nc1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].CF.[F-].[K+].
What is the InChIKey of potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride?
The InChIKey is RBXXFPAMXRRREZ-FAYOTWMKSA-M. The full InChI is InChI=1S/C20H28N6O5.C16H20N6O6S.CH3F.CH4.FH.K/c1-5-7-14(4)31-20-23-18(21)17(26(28)29)19(24-20)25(12-16(27)30-6-2)11-15-9-8-13(3)22-10-15;1-4-28-12(23)9-21(8-11-6-5-10(2)18-7-11)15-13(22(24)25)14(17)19-16(20-15)29(3,26)27;1-2;;;/h8-10,14H,5-7,11-12H2,1-4H3,(H2,21,23,24);5-7H,4,8-9H2,1-3H3,(H2,17,19,20);1H3;1H4;1H;/q;;;;;+1/p-1/t14-;;;;;/m0...../s1.
What are the key properties of potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride?
potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride has a molecular weight of 965.09 g/mol, XLogP of -1.32, 19 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride is sourced from PubChem (CID 160582249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).