4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium

C8H8ClN4S+ — CID 170257632

IUPAC4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium
SMILESCSc1ncc2nc[n+](C)c(Cl)c2n1
InChIInChI=1S/C8H8ClN4S/c1-13-4-11-5-3-10-8(14-2)12-6(5)7(13)9/h3-4H,1-2H3/q+1
InChIKeySWEIWVNGTFIRRR-UHFFFAOYSA-N
MW227.70 g/mol
LogP1.22
Rot. Bonds1

About 4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium

4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium (PubChem CID 170257632) has the molecular formula C8H8ClN4S+ and a molecular weight of 227.70 g/mol. Its IUPAC name is 4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium.

Molecular Properties

Compound Name4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium
PubChem CID170257632
Molecular FormulaC8H8ClN4S+
Molecular Weight227.70 g/mol
Exact Mass227.02
IUPAC Name4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium
SMILESCSc1ncc2nc[n+](C)c(Cl)c2n1
InChIInChI=1S/C8H8ClN4S/c1-13-4-11-5-3-10-8(14-2)12-6(5)7(13)9/h3-4H,1-2H3/q+1
InChIKeySWEIWVNGTFIRRR-UHFFFAOYSA-N
XLogP1.22
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.70
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium?
The IUPAC name of 4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium (CID 170257632) is 4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium.
What is the SMILES notation for 4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium?
The canonical SMILES for 4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium is CSc1ncc2nc[n+](C)c(Cl)c2n1.
What is the InChIKey of 4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium?
The InChIKey is SWEIWVNGTFIRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN4S/c1-13-4-11-5-3-10-8(14-2)12-6(5)7(13)9/h3-4H,1-2H3/q+1.
What are the key properties of 4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium?
4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium has a molecular weight of 227.70 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-6-methylsulfanylpyrimido[5,4-d]pyrimidin-3-ium is sourced from PubChem (CID 170257632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).