2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine

C12H16ClFN2O — CID 79081144

IUPAC2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine
SMILESCC1CCC(Oc2nc(Cl)ncc2F)CC1C
InChIInChI=1S/C12H16ClFN2O/c1-7-3-4-9(5-8(7)2)17-11-10(14)6-15-12(13)16-11/h6-9H,3-5H2,1-2H3
InChIKeyPWANIGRJTRTEHQ-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.47
Rot. Bonds2

About 2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine

2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine (PubChem CID 79081144) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine
PubChem CID79081144
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine
SMILESCC1CCC(Oc2nc(Cl)ncc2F)CC1C
InChIInChI=1S/C12H16ClFN2O/c1-7-3-4-9(5-8(7)2)17-11-10(14)6-15-12(13)16-11/h6-9H,3-5H2,1-2H3
InChIKeyPWANIGRJTRTEHQ-UHFFFAOYSA-N
XLogP3.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine 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 2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine?
The IUPAC name of 2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine (CID 79081144) is 2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine.
What is the SMILES notation for 2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine?
The canonical SMILES for 2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine is CC1CCC(Oc2nc(Cl)ncc2F)CC1C.
What is the InChIKey of 2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine?
The InChIKey is PWANIGRJTRTEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-7-3-4-9(5-8(7)2)17-11-10(14)6-15-12(13)16-11/h6-9H,3-5H2,1-2H3.
What are the key properties of 2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine?
2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine has a molecular weight of 258.72 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dimethylcyclohexyl)oxy-5-fluoropyrimidine is sourced from PubChem (CID 79081144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).