(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate

C14H18F2N2O2S — CID 69183108

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1ncc(C(=O)OCCCCC(C)=C(F)F)c(C)n1
InChIInChI=1S/C14H18F2N2O2S/c1-9(12(15)16)6-4-5-7-20-13(19)11-8-17-14(21-3)18-10(11)2/h8H,4-7H2,1-3H3
InChIKeyPUCMOXLOAPEFDL-UHFFFAOYSA-N
MW316.37 g/mol
LogP4.00
Rot. Bonds7

About (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate

(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 69183108) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID69183108
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1ncc(C(=O)OCCCCC(C)=C(F)F)c(C)n1
InChIInChI=1S/C14H18F2N2O2S/c1-9(12(15)16)6-4-5-7-20-13(19)11-8-17-14(21-3)18-10(11)2/h8H,4-7H2,1-3H3
InChIKeyPUCMOXLOAPEFDL-UHFFFAOYSA-N
XLogP4.00
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate 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 (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 69183108) is (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate is CSc1ncc(C(=O)OCCCCC(C)=C(F)F)c(C)n1.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is PUCMOXLOAPEFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c1-9(12(15)16)6-4-5-7-20-13(19)11-8-17-14(21-3)18-10(11)2/h8H,4-7H2,1-3H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 316.37 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 69183108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).