2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde

C11H9ClN4OS — CID 55238386

IUPAC2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde
SMILESNc1cc(N)nc(Sc2cccc(Cl)c2C=O)n1
InChIInChI=1S/C11H9ClN4OS/c12-7-2-1-3-8(6(7)5-17)18-11-15-9(13)4-10(14)16-11/h1-5H,(H4,13,14,15,16)
InChIKeySOIQNESPYQILIB-UHFFFAOYSA-N
MW280.74 g/mol
LogP2.26
Rot. Bonds3

About 2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde

2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde (PubChem CID 55238386) has the molecular formula C11H9ClN4OS and a molecular weight of 280.74 g/mol. Its IUPAC name is 2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde
PubChem CID55238386
Molecular FormulaC11H9ClN4OS
Molecular Weight280.74 g/mol
Exact Mass280.02
IUPAC Name2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde
SMILESNc1cc(N)nc(Sc2cccc(Cl)c2C=O)n1
InChIInChI=1S/C11H9ClN4OS/c12-7-2-1-3-8(6(7)5-17)18-11-15-9(13)4-10(14)16-11/h1-5H,(H4,13,14,15,16)
InChIKeySOIQNESPYQILIB-UHFFFAOYSA-N
XLogP2.26
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde 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-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde?
The IUPAC name of 2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde (CID 55238386) is 2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde.
What is the SMILES notation for 2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde?
The canonical SMILES for 2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde is Nc1cc(N)nc(Sc2cccc(Cl)c2C=O)n1.
What is the InChIKey of 2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde?
The InChIKey is SOIQNESPYQILIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4OS/c12-7-2-1-3-8(6(7)5-17)18-11-15-9(13)4-10(14)16-11/h1-5H,(H4,13,14,15,16).
What are the key properties of 2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde?
2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde has a molecular weight of 280.74 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde is sourced from PubChem (CID 55238386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).