ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid

C56H37Cl2FN26O10 — CID 160832546

IUPACethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid
SMILESCCOC(=O)c1cnc(Cl)nc1Cl.[C-]#[N+]c1ccc(N)cc1-n1nccn1.[C-]#[N+]c1ccc(Nc2nc(C)ncc2C(=O)O)cc1-n1nccn1.[C-]#[N+]c1ccc([N+](=O)[O-])cc1-n1ccnn1.[C-]#[N+]c1ccc([N+](=O)[O-])cc1-n1nccn1.[C-]#[N+]c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H11N7O2.2C9H5N5O2.C9H7N5.C7H6Cl2N2O2.C7H3FN2O2/c1-9-17-8-11(15(23)24)14(20-9)21-10-3-4-12(16-2)13(7-10)22-18-5-6-19-22;1-10-8-3-2-7(14(15)16)6-9(8)13-5-4-11-12-13;1-10-8-3-2-7(14(15)16)6-9(8)13-11-4-5-12-13;1-11-8-3-2-7(10)6-9(8)14-12-4-5-13-14;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-9-7-3-2-5(10(11)12)4-6(7)8/h3-8H,1H3,(H,23,24)(H,17,20,21);2*2-6H;2-6H,10H2;3H,2H2,1H3;2-4H
InChIKeySGZHQKHALZQQNM-UHFFFAOYSA-N
MW1323.99 g/mol
LogP11.46
Rot. Bonds12

About ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid

ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid (PubChem CID 160832546) has the molecular formula C56H37Cl2FN26O10 and a molecular weight of 1323.99 g/mol. Its IUPAC name is ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Nameethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid
PubChem CID160832546
Molecular FormulaC56H37Cl2FN26O10
Molecular Weight1323.99 g/mol
Exact Mass1322.25
IUPAC Nameethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid
SMILESCCOC(=O)c1cnc(Cl)nc1Cl.[C-]#[N+]c1ccc(N)cc1-n1nccn1.[C-]#[N+]c1ccc(Nc2nc(C)ncc2C(=O)O)cc1-n1nccn1.[C-]#[N+]c1ccc([N+](=O)[O-])cc1-n1ccnn1.[C-]#[N+]c1ccc([N+](=O)[O-])cc1-n1nccn1.[C-]#[N+]c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H11N7O2.2C9H5N5O2.C9H7N5.C7H6Cl2N2O2.C7H3FN2O2/c1-9-17-8-11(15(23)24)14(20-9)21-10-3-4-12(16-2)13(7-10)22-18-5-6-19-22;1-10-8-3-2-7(14(15)16)6-9(8)13-5-4-11-12-13;1-10-8-3-2-7(14(15)16)6-9(8)13-11-4-5-12-13;1-11-8-3-2-7(10)6-9(8)14-12-4-5-13-14;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-9-7-3-2-5(10(11)12)4-6(7)8/h3-8H,1H3,(H,23,24)(H,17,20,21);2*2-6H;2-6H,10H2;3H,2H2,1H3;2-4H
InChIKeySGZHQKHALZQQNM-UHFFFAOYSA-N
XLogP11.46
TPSA427.27 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.99
LogP ≤ 511.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid (CID 160832546) is ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid is CCOC(=O)c1cnc(Cl)nc1Cl.[C-]#[N+]c1ccc(N)cc1-n1nccn1.[C-]#[N+]c1ccc(Nc2nc(C)ncc2C(=O)O)cc1-n1nccn1.[C-]#[N+]c1ccc([N+](=O)[O-])cc1-n1ccnn1.[C-]#[N+]c1ccc([N+](=O)[O-])cc1-n1nccn1.[C-]#[N+]c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is SGZHQKHALZQQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O2.2C9H5N5O2.C9H7N5.C7H6Cl2N2O2.C7H3FN2O2/c1-9-17-8-11(15(23)24)14(20-9)21-10-3-4-12(16-2)13(7-10)22-18-5-6-19-22;1-10-8-3-2-7(14(15)16)6-9(8)13-5-4-11-12-13;1-10-8-3-2-7(14(15)16)6-9(8)13-11-4-5-12-13;1-11-8-3-2-7(10)6-9(8)14-12-4-5-13-14;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-9-7-3-2-5(10(11)12)4-6(7)8/h3-8H,1H3,(H,23,24)(H,17,20,21);2*2-6H;2-6H,10H2;3H,2H2,1H3;2-4H.
What are the key properties of ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid?
ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 1323.99 g/mol, XLogP of 11.46, 12 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dichloropyrimidine-5-carboxylate;2-fluoro-1-isocyano-4-nitrobenzene;1-(2-isocyano-5-nitrophenyl)triazole;2-(2-isocyano-5-nitrophenyl)triazole;4-isocyano-3-(triazol-2-yl)aniline;4-[4-isocyano-3-(triazol-2-yl)anilino]-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 160832546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).