4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine

C8H10ClN3O2S — CID 90395890

IUPAC4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine
SMILESCCCSc1nc(C)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C8H10ClN3O2S/c1-3-4-15-8-10-5(2)6(12(13)14)7(9)11-8/h3-4H2,1-2H3
InChIKeyZLKZUSNLUAGZKK-UHFFFAOYSA-N
MW247.71 g/mol
LogP2.85
Rot. Bonds4

About 4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine

4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine (PubChem CID 90395890) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is 4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine
PubChem CID90395890
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Name4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine
SMILESCCCSc1nc(C)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C8H10ClN3O2S/c1-3-4-15-8-10-5(2)6(12(13)14)7(9)11-8/h3-4H2,1-2H3
InChIKeyZLKZUSNLUAGZKK-UHFFFAOYSA-N
XLogP2.85
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 52.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine?
The IUPAC name of 4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine (CID 90395890) is 4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine is CCCSc1nc(C)c([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine?
The InChIKey is ZLKZUSNLUAGZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c1-3-4-15-8-10-5(2)6(12(13)14)7(9)11-8/h3-4H2,1-2H3.
What are the key properties of 4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine?
4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine has a molecular weight of 247.71 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine is sourced from PubChem (CID 90395890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).