(1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H12ClN3O3 — CID 114049218

IUPAC(1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ncn1
InChIInChI=1S/C12H12ClN3O3/c13-9-5-10(15-6-14-9)16-11(17)7-3-1-2-4-8(7)12(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H,14,15,16,17)/t7-,8+/m1/s1
InChIKeyGDELHBVONBFFNM-SFYZADRCSA-N
MW281.70 g/mol
LogP1.74
Rot. Bonds3

About (1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 114049218) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is (1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID114049218
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name(1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ncn1
InChIInChI=1S/C12H12ClN3O3/c13-9-5-10(15-6-14-9)16-11(17)7-3-1-2-4-8(7)12(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H,14,15,16,17)/t7-,8+/m1/s1
InChIKeyGDELHBVONBFFNM-SFYZADRCSA-N
XLogP1.74
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.74
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

N-(6-chloropyrimidin-4-yl)-2,2-difluorocyclopropane-1-carboxamide
CID 165133353
(1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 1224876
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
N-(6-chloropyrimidin-4-yl)acetamide;4,6-dichloropyrimidine
CID 160592150
(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962097
(1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93174037
(1S,6R)-6-[(3-chloro-5-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107363761
3-amino-N-(6-chloropyrimidin-4-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114049450
trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165132393
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 116812689
trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide
CID 174027519

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 114049218) is (1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ncn1.
What is the InChIKey of (1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GDELHBVONBFFNM-SFYZADRCSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c13-9-5-10(15-6-14-9)16-11(17)7-3-1-2-4-8(7)12(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H,14,15,16,17)/t7-,8+/m1/s1.
What are the key properties of (1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.70 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(6-chloropyrimidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 114049218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).