4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine

C13H18F2N2O — CID 167026619

IUPAC4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine
SMILESCC(C)c1nccc(O[C@H]2CCCC(F)(F)C2)n1
InChIInChI=1S/C13H18F2N2O/c1-9(2)12-16-7-5-11(17-12)18-10-4-3-6-13(14,15)8-10/h5,7,9-10H,3-4,6,8H2,1-2H3/t10-/m0/s1
InChIKeyKJGPIIDWFJKNPY-JTQLQIEISA-N
MW256.30 g/mol
LogP3.56
Rot. Bonds3

About 4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine

4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine (PubChem CID 167026619) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine
PubChem CID167026619
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine
SMILESCC(C)c1nccc(O[C@H]2CCCC(F)(F)C2)n1
InChIInChI=1S/C13H18F2N2O/c1-9(2)12-16-7-5-11(17-12)18-10-4-3-6-13(14,15)8-10/h5,7,9-10H,3-4,6,8H2,1-2H3/t10-/m0/s1
InChIKeyKJGPIIDWFJKNPY-JTQLQIEISA-N
XLogP3.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

CID 21630681
CID 21630681
CID 51063929
CID 51063929
CID 21524439
CID 21524439
CID 140282361
CID 140282361
CID 80876113
CID 80876113
CID 129779205
CID 129779205
CID 138454370
CID 138454370
CID 13515588
CID 13515588
CID 18736643
CID 18736643
CID 19392516
CID 19392516
CID 19392528
CID 19392528
CID 21652002
CID 21652002

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine?
The IUPAC name of 4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine (CID 167026619) is 4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine is CC(C)c1nccc(O[C@H]2CCCC(F)(F)C2)n1.
What is the InChIKey of 4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine?
The InChIKey is KJGPIIDWFJKNPY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-9(2)12-16-7-5-11(17-12)18-10-4-3-6-13(14,15)8-10/h5,7,9-10H,3-4,6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine?
4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine has a molecular weight of 256.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3,3-difluorocyclohexyl]oxy-2-propan-2-ylpyrimidine is sourced from PubChem (CID 167026619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).