3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal

C15H22N2O3S — CID 18966213

IUPAC3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal
SMILESCOc1cc(OC)nc(SC(C=O)C(C)C2CCCC2)n1
InChIInChI=1S/C15H22N2O3S/c1-10(11-6-4-5-7-11)12(9-18)21-15-16-13(19-2)8-14(17-15)20-3/h8-12H,4-7H2,1-3H3
InChIKeyANNQUNIFPHQEOP-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.98
Rot. Bonds7

About 3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal

3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal (PubChem CID 18966213) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal.

Molecular Properties

Compound Name3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal
PubChem CID18966213
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal
SMILESCOc1cc(OC)nc(SC(C=O)C(C)C2CCCC2)n1
InChIInChI=1S/C15H22N2O3S/c1-10(11-6-4-5-7-11)12(9-18)21-15-16-13(19-2)8-14(17-15)20-3/h8-12H,4-7H2,1-3H3
InChIKeyANNQUNIFPHQEOP-UHFFFAOYSA-N
XLogP2.98
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal 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 3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal?
The IUPAC name of 3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal (CID 18966213) is 3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal.
What is the SMILES notation for 3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal?
The canonical SMILES for 3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal is COc1cc(OC)nc(SC(C=O)C(C)C2CCCC2)n1.
What is the InChIKey of 3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal?
The InChIKey is ANNQUNIFPHQEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(11-6-4-5-7-11)12(9-18)21-15-16-13(19-2)8-14(17-15)20-3/h8-12H,4-7H2,1-3H3.
What are the key properties of 3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal?
3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal has a molecular weight of 310.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal is sourced from PubChem (CID 18966213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).