dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate

C30H24N6O15 — CID 68584918

IUPACdimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(=O)cc(C(=O)OC)n1-c1nc(-n2c(C(=O)OC)cc(=O)cc2C(=O)OC)nc(-n2c(C(=O)OC)cc(=O)cc2C(=O)OC)n1
InChIInChI=1S/C30H24N6O15/c1-46-22(40)16-7-13(37)8-17(23(41)47-2)34(16)28-31-29(35-18(24(42)48-3)9-14(38)10-19(35)25(43)49-4)33-30(32-28)36-20(26(44)50-5)11-15(39)12-21(36)27(45)51-6/h7-12H,1-6H3
InChIKeySTQNBNLYIQAQSL-UHFFFAOYSA-N
MW708.55 g/mol
LogP-0.96
Rot. Bonds9

About dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate

dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate (PubChem CID 68584918) has the molecular formula C30H24N6O15 and a molecular weight of 708.55 g/mol. Its IUPAC name is dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate
PubChem CID68584918
Molecular FormulaC30H24N6O15
Molecular Weight708.55 g/mol
Exact Mass708.13
IUPAC Namedimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(=O)cc(C(=O)OC)n1-c1nc(-n2c(C(=O)OC)cc(=O)cc2C(=O)OC)nc(-n2c(C(=O)OC)cc(=O)cc2C(=O)OC)n1
InChIInChI=1S/C30H24N6O15/c1-46-22(40)16-7-13(37)8-17(23(41)47-2)34(16)28-31-29(35-18(24(42)48-3)9-14(38)10-19(35)25(43)49-4)33-30(32-28)36-20(26(44)50-5)11-15(39)12-21(36)27(45)51-6/h7-12H,1-6H3
InChIKeySTQNBNLYIQAQSL-UHFFFAOYSA-N
XLogP-0.96
TPSA262.47 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.55
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate with MolForge

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Related Compounds

methyl 7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate
CID 648108
methyl 4-methoxy-1-phenylindole-2-carboxylate
CID 10493073
methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
CID 25248219
methyl 3-ethenyltriazole-4-carboxylate
CID 45090154
methyl 5,7-dimethoxy-1-methylindole-2-carboxylate
CID 102511974
methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate
CID 164718842
methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 57019654
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
ethane;methyl 4-methoxy-1-methyl-6-oxopyridine-2-carboxylate
CID 145007777
methyl 7-amino-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate
CID 89041883
methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate
CID 59462259
dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate
CID 172768296

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate?
The IUPAC name of dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate (CID 68584918) is dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate?
The canonical SMILES for dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate is COC(=O)c1cc(=O)cc(C(=O)OC)n1-c1nc(-n2c(C(=O)OC)cc(=O)cc2C(=O)OC)nc(-n2c(C(=O)OC)cc(=O)cc2C(=O)OC)n1.
What is the InChIKey of dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate?
The InChIKey is STQNBNLYIQAQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O15/c1-46-22(40)16-7-13(37)8-17(23(41)47-2)34(16)28-31-29(35-18(24(42)48-3)9-14(38)10-19(35)25(43)49-4)33-30(32-28)36-20(26(44)50-5)11-15(39)12-21(36)27(45)51-6/h7-12H,1-6H3.
What are the key properties of dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate?
dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate has a molecular weight of 708.55 g/mol, XLogP of -0.96, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate is sourced from PubChem (CID 68584918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).