(5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate

C14H23N3O3S — CID 616453

IUPAC(5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate
SMILESCCCCc1c(C)nc(N2CCCC2)nc1OS(C)(=O)=O
InChIInChI=1S/C14H23N3O3S/c1-4-5-8-12-11(2)15-14(17-9-6-7-10-17)16-13(12)20-21(3,18)19/h4-10H2,1-3H3
InChIKeyMOCQAFIIJYVNMY-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.07
Rot. Bonds6

About (5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate

(5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate (PubChem CID 616453) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate.

Molecular Properties

Compound Name(5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate
PubChem CID616453
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate
SMILESCCCCc1c(C)nc(N2CCCC2)nc1OS(C)(=O)=O
InChIInChI=1S/C14H23N3O3S/c1-4-5-8-12-11(2)15-14(17-9-6-7-10-17)16-13(12)20-21(3,18)19/h4-10H2,1-3H3
InChIKeyMOCQAFIIJYVNMY-UHFFFAOYSA-N
XLogP2.07
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate 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-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate?
The IUPAC name of (5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate (CID 616453) is (5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate.
What is the SMILES notation for (5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate?
The canonical SMILES for (5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate is CCCCc1c(C)nc(N2CCCC2)nc1OS(C)(=O)=O.
What is the InChIKey of (5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate?
The InChIKey is MOCQAFIIJYVNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-5-8-12-11(2)15-14(17-9-6-7-10-17)16-13(12)20-21(3,18)19/h4-10H2,1-3H3.
What are the key properties of (5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate?
(5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate has a molecular weight of 313.42 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl) methanesulfonate is sourced from PubChem (CID 616453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).