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

C18H18N6O3 — CID 70776768

IUPAC2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCc3noc(C4CCCC4)n3)n2)c1
InChIInChI=1S/C18H18N6O3/c25-17(26)12-5-7-19-14(9-12)13-6-8-20-18(22-13)21-10-15-23-16(27-24-15)11-3-1-2-4-11/h5-9,11H,1-4,10H2,(H,25,26)(H,20,21,22)
InChIKeyXHLAPBNYVLMREJ-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.89
Rot. Bonds6

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

2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70776768) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70776768
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCc3noc(C4CCCC4)n3)n2)c1
InChIInChI=1S/C18H18N6O3/c25-17(26)12-5-7-19-14(9-12)13-6-8-20-18(22-13)21-10-15-23-16(27-24-15)11-3-1-2-4-11/h5-9,11H,1-4,10H2,(H,25,26)(H,20,21,22)
InChIKeyXHLAPBNYVLMREJ-UHFFFAOYSA-N
XLogP2.89
TPSA126.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70776768) is 2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(NCc3noc(C4CCCC4)n3)n2)c1.
What is the InChIKey of 2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is XHLAPBNYVLMREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c25-17(26)12-5-7-19-14(9-12)13-6-8-20-18(22-13)21-10-15-23-16(27-24-15)11-3-1-2-4-11/h5-9,11H,1-4,10H2,(H,25,26)(H,20,21,22).
What are the key properties of 2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70776768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).