methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate

C22H16N6O4 — CID 123773425

IUPACmethyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3ccnc(-c4ncccn4)n3)n2)c1
InChIInChI=1S/C22H16N6O4/c1-31-21(29)13-4-8-23-16(10-13)18-12-14(22(30)32-2)11-17(27-18)15-5-9-26-20(28-15)19-24-6-3-7-25-19/h3-12H,1-2H3
InChIKeyLMIXDWMKGQJTML-UHFFFAOYSA-N
MW428.41 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate

methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate (PubChem CID 123773425) has the molecular formula C22H16N6O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate
PubChem CID123773425
Molecular FormulaC22H16N6O4
Molecular Weight428.41 g/mol
Exact Mass428.12
IUPAC Namemethyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3ccnc(-c4ncccn4)n3)n2)c1
InChIInChI=1S/C22H16N6O4/c1-31-21(29)13-4-8-23-16(10-13)18-12-14(22(30)32-2)11-17(27-18)15-5-9-26-20(28-15)19-24-6-3-7-25-19/h3-12H,1-2H3
InChIKeyLMIXDWMKGQJTML-UHFFFAOYSA-N
XLogP2.63
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate (CID 123773425) is methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3ccnc(-c4ncccn4)n3)n2)c1.
What is the InChIKey of methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate?
The InChIKey is LMIXDWMKGQJTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O4/c1-31-21(29)13-4-8-23-16(10-13)18-12-14(22(30)32-2)11-17(27-18)15-5-9-26-20(28-15)19-24-6-3-7-25-19/h3-12H,1-2H3.
What are the key properties of methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate?
methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate has a molecular weight of 428.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxycarbonyl-2-pyridinyl)-6-(2-pyrimidin-2-ylpyrimidin-4-yl)pyridine-4-carboxylate is sourced from PubChem (CID 123773425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).