dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate

C17H16N2O6 — CID 50915752

IUPACdimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate
SMILESCOC(=O)c1ccc(Nc2c(C(=O)OC)ccnc2C(=O)OC)cc1
InChIInChI=1S/C17H16N2O6/c1-23-15(20)10-4-6-11(7-5-10)19-13-12(16(21)24-2)8-9-18-14(13)17(22)25-3/h4-9,19H,1-3H3
InChIKeyXMNTUPNSMMLWAW-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.18
Rot. Bonds5

About dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate

dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate (PubChem CID 50915752) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate
PubChem CID50915752
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namedimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate
SMILESCOC(=O)c1ccc(Nc2c(C(=O)OC)ccnc2C(=O)OC)cc1
InChIInChI=1S/C17H16N2O6/c1-23-15(20)10-4-6-11(7-5-10)19-13-12(16(21)24-2)8-9-18-14(13)17(22)25-3/h4-9,19H,1-3H3
InChIKeyXMNTUPNSMMLWAW-UHFFFAOYSA-N
XLogP2.18
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
dimethyl quinoline-4,7-dicarboxylate
CID 100951662
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069
methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884257
methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318359
methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297032

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate (CID 50915752) is dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate is COC(=O)c1ccc(Nc2c(C(=O)OC)ccnc2C(=O)OC)cc1.
What is the InChIKey of dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate?
The InChIKey is XMNTUPNSMMLWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-23-15(20)10-4-6-11(7-5-10)19-13-12(16(21)24-2)8-9-18-14(13)17(22)25-3/h4-9,19H,1-3H3.
What are the key properties of dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate?
dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate has a molecular weight of 344.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methoxycarbonylanilino)pyridine-2,4-dicarboxylate is sourced from PubChem (CID 50915752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).