4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid

C13H15N5O3 — CID 72910115

IUPAC4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid
SMILESCN(CCc1noc(C2CC2)n1)c1ncncc1C(=O)O
InChIInChI=1S/C13H15N5O3/c1-18(11-9(13(19)20)6-14-7-15-11)5-4-10-16-12(21-17-10)8-2-3-8/h6-8H,2-5H2,1H3,(H,19,20)
InChIKeyZLIMAGZAAORNRQ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.11
Rot. Bonds6

About 4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid

4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid (PubChem CID 72910115) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid
PubChem CID72910115
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid
SMILESCN(CCc1noc(C2CC2)n1)c1ncncc1C(=O)O
InChIInChI=1S/C13H15N5O3/c1-18(11-9(13(19)20)6-14-7-15-11)5-4-10-16-12(21-17-10)8-2-3-8/h6-8H,2-5H2,1H3,(H,19,20)
InChIKeyZLIMAGZAAORNRQ-UHFFFAOYSA-N
XLogP1.11
TPSA105.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid (CID 72910115) is 4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid is CN(CCc1noc(C2CC2)n1)c1ncncc1C(=O)O.
What is the InChIKey of 4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is ZLIMAGZAAORNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-18(11-9(13(19)20)6-14-7-15-11)5-4-10-16-12(21-17-10)8-2-3-8/h6-8H,2-5H2,1H3,(H,19,20).
What are the key properties of 4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid?
4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl-methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 72910115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).