2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C18H18N6O3 — CID 70784277

IUPAC2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCCc3noc(C4CCC4)n3)n2)c1
InChIInChI=1S/C18H18N6O3/c25-17(26)12-4-7-19-14(10-12)13-5-8-20-18(22-13)21-9-6-15-23-16(27-24-15)11-2-1-3-11/h4-5,7-8,10-11H,1-3,6,9H2,(H,25,26)(H,20,21,22)
InChIKeyRPYNVHMLZNYNLT-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.54
Rot. Bonds7

About 2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70784277) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70784277
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCCc3noc(C4CCC4)n3)n2)c1
InChIInChI=1S/C18H18N6O3/c25-17(26)12-4-7-19-14(10-12)13-5-8-20-18(22-13)21-9-6-15-23-16(27-24-15)11-2-1-3-11/h4-5,7-8,10-11H,1-3,6,9H2,(H,25,26)(H,20,21,22)
InChIKeyRPYNVHMLZNYNLT-UHFFFAOYSA-N
XLogP2.54
TPSA126.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70784277) is 2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(NCCc3noc(C4CCC4)n3)n2)c1.
What is the InChIKey of 2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is RPYNVHMLZNYNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c25-17(26)12-4-7-19-14(10-12)13-5-8-20-18(22-13)21-9-6-15-23-16(27-24-15)11-2-1-3-11/h4-5,7-8,10-11H,1-3,6,9H2,(H,25,26)(H,20,21,22).
What are the key properties of 2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70784277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).