(1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H13N3O3 — CID 1224876

IUPAC(1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ncccn1
InChIInChI=1S/C12H13N3O3/c16-10(15-12-13-6-3-7-14-12)8-4-1-2-5-9(8)11(17)18/h1-3,6-9H,4-5H2,(H,17,18)(H,13,14,15,16)/t8-,9-/m1/s1
InChIKeyGLFHVTXLZKMYMA-RKDXNWHRSA-N
MW247.25 g/mol
LogP1.08
Rot. Bonds3

About (1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 1224876) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID1224876
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ncccn1
InChIInChI=1S/C12H13N3O3/c16-10(15-12-13-6-3-7-14-12)8-4-1-2-5-9(8)11(17)18/h1-3,6-9H,4-5H2,(H,17,18)(H,13,14,15,16)/t8-,9-/m1/s1
InChIKeyGLFHVTXLZKMYMA-RKDXNWHRSA-N
XLogP1.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(pyrimidin-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114391221
cis-(1R,2S)-4-methyl-2-(pyrimidin-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114092674
(1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93174037
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
6-[[2-(dimethylamino)-3-pyridinyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60941713
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7109014
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 116812689
(1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114052653
(1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114049218
6-(1,2-oxazol-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 62903979

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 1224876) is (1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ncccn1.
What is the InChIKey of (1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GLFHVTXLZKMYMA-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-10(15-12-13-6-3-7-14-12)8-4-1-2-5-9(8)11(17)18/h1-3,6-9H,4-5H2,(H,17,18)(H,13,14,15,16)/t8-,9-/m1/s1.
What are the key properties of (1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1224876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).