7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine

C12H13ClN4S — CID 172607413

IUPAC7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(N3CCCC3)nc(Cl)cc2n1
InChIInChI=1S/C12H13ClN4S/c1-18-12-14-7-8-9(15-12)6-10(13)16-11(8)17-4-2-3-5-17/h6-7H,2-5H2,1H3
InChIKeyCTHIUMWFDFOHRB-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.00
Rot. Bonds2

About 7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine

7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine (PubChem CID 172607413) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine
PubChem CID172607413
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(N3CCCC3)nc(Cl)cc2n1
InChIInChI=1S/C12H13ClN4S/c1-18-12-14-7-8-9(15-12)6-10(13)16-11(8)17-4-2-3-5-17/h6-7H,2-5H2,1H3
InChIKeyCTHIUMWFDFOHRB-UHFFFAOYSA-N
XLogP3.00
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine (CID 172607413) is 7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine is CSc1ncc2c(N3CCCC3)nc(Cl)cc2n1.
What is the InChIKey of 7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine?
The InChIKey is CTHIUMWFDFOHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-18-12-14-7-8-9(15-12)6-10(13)16-11(8)17-4-2-3-5-17/h6-7H,2-5H2,1H3.
What are the key properties of 7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine?
7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine has a molecular weight of 280.78 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 172607413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).