2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde

C10H14ClN3OS — CID 101246015

IUPAC2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde
SMILESCSc1nc(Cl)c(CC=O)c(NC(C)C)n1
InChIInChI=1S/C10H14ClN3OS/c1-6(2)12-9-7(4-5-15)8(11)13-10(14-9)16-3/h5-6H,4H2,1-3H3,(H,12,13,14)
InChIKeySPYWLDPWZBMZII-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.41
Rot. Bonds5

About 2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde

2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde (PubChem CID 101246015) has the molecular formula C10H14ClN3OS and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde
PubChem CID101246015
Molecular FormulaC10H14ClN3OS
Molecular Weight259.76 g/mol
Exact Mass259.05
IUPAC Name2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde
SMILESCSc1nc(Cl)c(CC=O)c(NC(C)C)n1
InChIInChI=1S/C10H14ClN3OS/c1-6(2)12-9-7(4-5-15)8(11)13-10(14-9)16-3/h5-6H,4H2,1-3H3,(H,12,13,14)
InChIKeySPYWLDPWZBMZII-UHFFFAOYSA-N
XLogP2.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde 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-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde (CID 101246015) is 2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde is CSc1nc(Cl)c(CC=O)c(NC(C)C)n1.
What is the InChIKey of 2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde?
The InChIKey is SPYWLDPWZBMZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3OS/c1-6(2)12-9-7(4-5-15)8(11)13-10(14-9)16-3/h5-6H,4H2,1-3H3,(H,12,13,14).
What are the key properties of 2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde?
2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde has a molecular weight of 259.76 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde is sourced from PubChem (CID 101246015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).