5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine

C8H6ClN3S — CID 71741586

IUPAC5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(Cl)nccc2n1
InChIInChI=1S/C8H6ClN3S/c1-13-8-11-4-5-6(12-8)2-3-10-7(5)9/h2-4H,1H3
InChIKeyPLQLDJOSXAPLFB-UHFFFAOYSA-N
MW211.68 g/mol
LogP2.40
Rot. Bonds1

About 5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine

5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 71741586) has the molecular formula C8H6ClN3S and a molecular weight of 211.68 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID71741586
Molecular FormulaC8H6ClN3S
Molecular Weight211.68 g/mol
Exact Mass211.00
IUPAC Name5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(Cl)nccc2n1
InChIInChI=1S/C8H6ClN3S/c1-13-8-11-4-5-6(12-8)2-3-10-7(5)9/h2-4H,1H3
InChIKeyPLQLDJOSXAPLFB-UHFFFAOYSA-N
XLogP2.40
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.68
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 71741586) is 5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1ncc2c(Cl)nccc2n1.
What is the InChIKey of 5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is PLQLDJOSXAPLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3S/c1-13-8-11-4-5-6(12-8)2-3-10-7(5)9/h2-4H,1H3.
What are the key properties of 5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 211.68 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 71741586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).