2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine

C16H23N5S — CID 72864495

IUPAC2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine
SMILESCSc1nccc(N2CCCC(c3nccn3C(C)C)C2)n1
InChIInChI=1S/C16H23N5S/c1-12(2)21-10-8-17-15(21)13-5-4-9-20(11-13)14-6-7-18-16(19-14)22-3/h6-8,10,12-13H,4-5,9,11H2,1-3H3
InChIKeyWHYXLUZHUOVCMG-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.36
Rot. Bonds4

About 2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine

2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine (PubChem CID 72864495) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine
PubChem CID72864495
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine
SMILESCSc1nccc(N2CCCC(c3nccn3C(C)C)C2)n1
InChIInChI=1S/C16H23N5S/c1-12(2)21-10-8-17-15(21)13-5-4-9-20(11-13)14-6-7-18-16(19-14)22-3/h6-8,10,12-13H,4-5,9,11H2,1-3H3
InChIKeyWHYXLUZHUOVCMG-UHFFFAOYSA-N
XLogP3.36
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine 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-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine (CID 72864495) is 2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine is CSc1nccc(N2CCCC(c3nccn3C(C)C)C2)n1.
What is the InChIKey of 2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine?
The InChIKey is WHYXLUZHUOVCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-12(2)21-10-8-17-15(21)13-5-4-9-20(11-13)14-6-7-18-16(19-14)22-3/h6-8,10,12-13H,4-5,9,11H2,1-3H3.
What are the key properties of 2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine?
2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine has a molecular weight of 317.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 72864495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).