(1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid

C13H12N4O3 — CID 104963091

IUPAC(1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(-c2ccncn2)no1
InChIInChI=1S/C13H12N4O3/c18-13(19)9-4-2-1-3-8(9)12-16-11(17-20-12)10-5-6-14-7-15-10/h1-2,5-9H,3-4H2,(H,18,19)/t8-,9+/m1/s1
InChIKeyBUVRYAYSNAKICR-BDAKNGLRSA-N
MW272.26 g/mol
LogP1.66
Rot. Bonds3

About (1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104963091) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is (1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104963091
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name(1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(-c2ccncn2)no1
InChIInChI=1S/C13H12N4O3/c18-13(19)9-4-2-1-3-8(9)12-16-11(17-20-12)10-5-6-14-7-15-10/h1-2,5-9H,3-4H2,(H,18,19)/t8-,9+/m1/s1
InChIKeyBUVRYAYSNAKICR-BDAKNGLRSA-N
XLogP1.66
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150079
(1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 104963101
(1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 104982366
6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150077
6-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150093
4-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)oxolan-3-amine
CID 113329133
6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150102
5-piperidin-4-yl-3-pyrimidin-4-yl-1,2,4-oxadiazole
CID 115528821
N-methyl-4-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-amine
CID 83192862
morpholin-4-yl-[6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-en-1-yl]methanone
CID 91650738
6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 65330890
(3R,5S)-5-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 104911446

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid (CID 104963091) is (1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1c1nc(-c2ccncn2)no1.
What is the InChIKey of (1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BUVRYAYSNAKICR-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H12N4O3/c18-13(19)9-4-2-1-3-8(9)12-16-11(17-20-12)10-5-6-14-7-15-10/h1-2,5-9H,3-4H2,(H,18,19)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104963091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).