2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde

C19H22N2O3S — CID 18966075

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde
SMILESCOc1cc(OC)nc(SC(C=O)C2(c3ccccc3)CCCC2)n1
InChIInChI=1S/C19H22N2O3S/c1-23-16-12-17(24-2)21-18(20-16)25-15(13-22)19(10-6-7-11-19)14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3
InChIKeyPNXZCWIRQQNXDD-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.67
Rot. Bonds7

About 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde

2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde (PubChem CID 18966075) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde
PubChem CID18966075
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde
SMILESCOc1cc(OC)nc(SC(C=O)C2(c3ccccc3)CCCC2)n1
InChIInChI=1S/C19H22N2O3S/c1-23-16-12-17(24-2)21-18(20-16)25-15(13-22)19(10-6-7-11-19)14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3
InChIKeyPNXZCWIRQQNXDD-UHFFFAOYSA-N
XLogP3.67
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde (CID 18966075) is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde is COc1cc(OC)nc(SC(C=O)C2(c3ccccc3)CCCC2)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde?
The InChIKey is PNXZCWIRQQNXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-23-16-12-17(24-2)21-18(20-16)25-15(13-22)19(10-6-7-11-19)14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3.
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde?
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde has a molecular weight of 358.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-2-(1-phenylcyclopentyl)acetaldehyde is sourced from PubChem (CID 18966075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).