1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone

C21H23ClN2O2 — CID 58942537

IUPAC1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone
SMILESC=CCC1CCC(c2cnc(-c3ccc(C(C)=O)c(O)c3Cl)nc2)CC1
InChIInChI=1S/C21H23ClN2O2/c1-3-4-14-5-7-15(8-6-14)16-11-23-21(24-12-16)18-10-9-17(13(2)25)20(26)19(18)22/h3,9-12,14-15,26H,1,4-8H2,2H3
InChIKeyFHPWULDJMMAMLK-UHFFFAOYSA-N
MW370.88 g/mol
LogP5.56
Rot. Bonds5

About 1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone

1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone (PubChem CID 58942537) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone
PubChem CID58942537
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone
SMILESC=CCC1CCC(c2cnc(-c3ccc(C(C)=O)c(O)c3Cl)nc2)CC1
InChIInChI=1S/C21H23ClN2O2/c1-3-4-14-5-7-15(8-6-14)16-11-23-21(24-12-16)18-10-9-17(13(2)25)20(26)19(18)22/h3,9-12,14-15,26H,1,4-8H2,2H3
InChIKeyFHPWULDJMMAMLK-UHFFFAOYSA-N
XLogP5.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.88
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone (CID 58942537) is 1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone is C=CCC1CCC(c2cnc(-c3ccc(C(C)=O)c(O)c3Cl)nc2)CC1.
What is the InChIKey of 1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone?
The InChIKey is FHPWULDJMMAMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-3-4-14-5-7-15(8-6-14)16-11-23-21(24-12-16)18-10-9-17(13(2)25)20(26)19(18)22/h3,9-12,14-15,26H,1,4-8H2,2H3.
What are the key properties of 1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone?
1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone has a molecular weight of 370.88 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-hydroxy-4-[5-(4-prop-2-enylcyclohexyl)pyrimidin-2-yl]phenyl]ethanone is sourced from PubChem (CID 58942537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).