5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane

C14H23F2N3O2S — CID 178017559

IUPAC5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane
SMILESCC.COSC1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C12H17F2N3O2S.C2H6/c1-18-20-10-4-2-8(3-5-10)17-12-15-6-9(7-16-12)19-11(13)14;1-2/h6-8,10-11H,2-5H2,1H3,(H,15,16,17);1-2H3
InChIKeyZZGZPADHHPWZOP-UHFFFAOYSA-N
MW335.42 g/mol
LogP4.12
Rot. Bonds6

About 5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane

5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane (PubChem CID 178017559) has the molecular formula C14H23F2N3O2S and a molecular weight of 335.42 g/mol. Its IUPAC name is 5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane.

Molecular Properties

Compound Name5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane
PubChem CID178017559
Molecular FormulaC14H23F2N3O2S
Molecular Weight335.42 g/mol
Exact Mass335.15
IUPAC Name5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane
SMILESCC.COSC1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C12H17F2N3O2S.C2H6/c1-18-20-10-4-2-8(3-5-10)17-12-15-6-9(7-16-12)19-11(13)14;1-2/h6-8,10-11H,2-5H2,1H3,(H,15,16,17);1-2H3
InChIKeyZZGZPADHHPWZOP-UHFFFAOYSA-N
XLogP4.12
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane 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 5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane?
The IUPAC name of 5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane (CID 178017559) is 5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane.
What is the SMILES notation for 5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane?
The canonical SMILES for 5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane is CC.COSC1CCC(Nc2ncc(OC(F)F)cn2)CC1.
What is the InChIKey of 5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane?
The InChIKey is ZZGZPADHHPWZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2S.C2H6/c1-18-20-10-4-2-8(3-5-10)17-12-15-6-9(7-16-12)19-11(13)14;1-2/h6-8,10-11H,2-5H2,1H3,(H,15,16,17);1-2H3.
What are the key properties of 5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane?
5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane has a molecular weight of 335.42 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-N-(4-methoxysulfanylcyclohexyl)pyrimidin-2-amine;ethane is sourced from PubChem (CID 178017559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).