2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine

C18H24N2OS — CID 14255207

IUPAC2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine
SMILESCCC(C)(C)COc1ccc(Sc2ncc(C)c(C)n2)cc1
InChIInChI=1S/C18H24N2OS/c1-6-18(4,5)12-21-15-7-9-16(10-8-15)22-17-19-11-13(2)14(3)20-17/h7-11H,6,12H2,1-5H3
InChIKeyBWSMTHLZLSNQSK-UHFFFAOYSA-N
MW316.47 g/mol
LogP5.06
Rot. Bonds6

About 2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine

2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine (PubChem CID 14255207) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine.

Molecular Properties

Compound Name2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine
PubChem CID14255207
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine
SMILESCCC(C)(C)COc1ccc(Sc2ncc(C)c(C)n2)cc1
InChIInChI=1S/C18H24N2OS/c1-6-18(4,5)12-21-15-7-9-16(10-8-15)22-17-19-11-13(2)14(3)20-17/h7-11H,6,12H2,1-5H3
InChIKeyBWSMTHLZLSNQSK-UHFFFAOYSA-N
XLogP5.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine 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-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine?
The IUPAC name of 2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine (CID 14255207) is 2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine.
What is the SMILES notation for 2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine?
The canonical SMILES for 2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine is CCC(C)(C)COc1ccc(Sc2ncc(C)c(C)n2)cc1.
What is the InChIKey of 2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine?
The InChIKey is BWSMTHLZLSNQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-6-18(4,5)12-21-15-7-9-16(10-8-15)22-17-19-11-13(2)14(3)20-17/h7-11H,6,12H2,1-5H3.
What are the key properties of 2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine?
2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine has a molecular weight of 316.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylbutoxy)phenyl]sulfanyl-4,5-dimethylpyrimidine is sourced from PubChem (CID 14255207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).