bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine

C42H42BrFN8O8 — CID 157196300

IUPACbis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine
SMILESCCOC(=O)c1cc(-c2cc(CC)ccn2)nc(-c2ncccn2)c1.CCOC(=O)c1cc(Br)nc(-c2cc(CC)ccn2)c1.Cc1ncccn1.O=C=O.O=C=O.[2H]CF
InChIInChI=1S/C19H18N4O2.C15H15BrN2O2.C5H6N2.CH3F.2CO2/c1-3-13-6-9-20-15(10-13)16-11-14(19(24)25-4-2)12-17(23-16)18-21-7-5-8-22-18;1-3-10-5-6-17-12(7-10)13-8-11(9-14(16)18-13)15(19)20-4-2;1-5-6-3-2-4-7-5;1-2;2*2-1-3/h5-12H,3-4H2,1-2H3;5-9H,3-4H2,1-2H3;2-4H,1H3;1H3;;/i;;;1D;;
InChIKeyAQHFEEFYLUQSRH-DLWAKCFRSA-N
MW886.75 g/mol
LogP7.19
Rot. Bonds9

About bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine

bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine (PubChem CID 157196300) has the molecular formula C42H42BrFN8O8 and a molecular weight of 886.75 g/mol. Its IUPAC name is bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine.

Molecular Properties

Compound Namebis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine
PubChem CID157196300
Molecular FormulaC42H42BrFN8O8
Molecular Weight886.75 g/mol
Exact Mass885.24
IUPAC Namebis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine
SMILESCCOC(=O)c1cc(-c2cc(CC)ccn2)nc(-c2ncccn2)c1.CCOC(=O)c1cc(Br)nc(-c2cc(CC)ccn2)c1.Cc1ncccn1.O=C=O.O=C=O.[2H]CF
InChIInChI=1S/C19H18N4O2.C15H15BrN2O2.C5H6N2.CH3F.2CO2/c1-3-13-6-9-20-15(10-13)16-11-14(19(24)25-4-2)12-17(23-16)18-21-7-5-8-22-18;1-3-10-5-6-17-12(7-10)13-8-11(9-14(16)18-13)15(19)20-4-2;1-5-6-3-2-4-7-5;1-2;2*2-1-3/h5-12H,3-4H2,1-2H3;5-9H,3-4H2,1-2H3;2-4H,1H3;1H3;;/i;;;1D;;
InChIKeyAQHFEEFYLUQSRH-DLWAKCFRSA-N
XLogP7.19
TPSA224.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.75
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]pyridine-3-carboxylate
CID 59703429
Ethyl 3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-4-yl]benzoate
CID 57761765
Methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
CID 122686346
methyl 5-bromo-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
CID 122686348
Tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 160824036
Ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate
CID 117624311
Methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate
CID 117624323
Ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate
CID 117625842
Methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate
CID 117625935
Methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate
CID 123773425
Ethyl 6-[6-[[6-(5-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-octylamino]-2-pyridinyl]pyridine-3-carboxylate
CID 140069651
Ethyl 2-[6-[[6-(4-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-octylamino]-2-pyridinyl]pyridine-4-carboxylate
CID 140069655

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine?
The IUPAC name of bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine (CID 157196300) is bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine.
What is the SMILES notation for bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine?
The canonical SMILES for bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine is CCOC(=O)c1cc(-c2cc(CC)ccn2)nc(-c2ncccn2)c1.CCOC(=O)c1cc(Br)nc(-c2cc(CC)ccn2)c1.Cc1ncccn1.O=C=O.O=C=O.[2H]CF.
What is the InChIKey of bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine?
The InChIKey is AQHFEEFYLUQSRH-DLWAKCFRSA-N. The full InChI is InChI=1S/C19H18N4O2.C15H15BrN2O2.C5H6N2.CH3F.2CO2/c1-3-13-6-9-20-15(10-13)16-11-14(19(24)25-4-2)12-17(23-16)18-21-7-5-8-22-18;1-3-10-5-6-17-12(7-10)13-8-11(9-14(16)18-13)15(19)20-4-2;1-5-6-3-2-4-7-5;1-2;2*2-1-3/h5-12H,3-4H2,1-2H3;5-9H,3-4H2,1-2H3;2-4H,1H3;1H3;;/i;;;1D;;.
What are the key properties of bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine?
bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine has a molecular weight of 886.75 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine is sourced from PubChem (CID 157196300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).