4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine

C5H3Cl2N3O2S — CID 11345458

IUPAC4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine
SMILESCSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C5H3Cl2N3O2S/c1-13-5-8-3(6)2(10(11)12)4(7)9-5/h1H3
InChIKeyGHAWBARMICSLQS-UHFFFAOYSA-N
MW240.07 g/mol
LogP2.41
Rot. Bonds2

About 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine

4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine (PubChem CID 11345458) has the molecular formula C5H3Cl2N3O2S and a molecular weight of 240.07 g/mol. Its IUPAC name is 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine
PubChem CID11345458
Molecular FormulaC5H3Cl2N3O2S
Molecular Weight240.07 g/mol
Exact Mass238.93
IUPAC Name4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine
SMILESCSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C5H3Cl2N3O2S/c1-13-5-8-3(6)2(10(11)12)4(7)9-5/h1H3
InChIKeyGHAWBARMICSLQS-UHFFFAOYSA-N
XLogP2.41
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine 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 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine?
The IUPAC name of 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine (CID 11345458) is 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine.
What is the SMILES notation for 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine?
The canonical SMILES for 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine is CSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine?
The InChIKey is GHAWBARMICSLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl2N3O2S/c1-13-5-8-3(6)2(10(11)12)4(7)9-5/h1H3.
What are the key properties of 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine?
4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine has a molecular weight of 240.07 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine is sourced from PubChem (CID 11345458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).