methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate

C19H16N6O4 — CID 154610014

IUPACmethyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate
SMILESCCOc1cc(-c2ccc(C(=O)OC)nc2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C19H16N6O4/c1-3-29-14-8-10(11-5-7-13(20-9-11)19(27)28-2)4-6-12(14)16-21-17-15(18(26)22-16)23-25-24-17/h4-9H,3H2,1-2H3,(H2,21,22,23,24,25,26)
InChIKeyRXFUNYRGXZRJHR-UHFFFAOYSA-N
MW392.38 g/mol
LogP1.96
Rot. Bonds5

About methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate

methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate (PubChem CID 154610014) has the molecular formula C19H16N6O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate
PubChem CID154610014
Molecular FormulaC19H16N6O4
Molecular Weight392.38 g/mol
Exact Mass392.12
IUPAC Namemethyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate
SMILESCCOc1cc(-c2ccc(C(=O)OC)nc2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C19H16N6O4/c1-3-29-14-8-10(11-5-7-13(20-9-11)19(27)28-2)4-6-12(14)16-21-17-15(18(26)22-16)23-25-24-17/h4-9H,3H2,1-2H3,(H2,21,22,23,24,25,26)
InChIKeyRXFUNYRGXZRJHR-UHFFFAOYSA-N
XLogP1.96
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate (CID 154610014) is methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate is CCOc1cc(-c2ccc(C(=O)OC)nc2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate?
The InChIKey is RXFUNYRGXZRJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4/c1-3-29-14-8-10(11-5-7-13(20-9-11)19(27)28-2)4-6-12(14)16-21-17-15(18(26)22-16)23-25-24-17/h4-9H,3H2,1-2H3,(H2,21,22,23,24,25,26).
What are the key properties of methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate?
methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate has a molecular weight of 392.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 154610014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).