4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine

C10H8ClN3S — CID 79242794

IUPAC4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine
SMILESClc1cccc(CSc2ccncn2)n1
InChIInChI=1S/C10H8ClN3S/c11-9-3-1-2-8(14-9)6-15-10-4-5-12-7-13-10/h1-5,7H,6H2
InChIKeyQBPMPOQUKSVSKS-UHFFFAOYSA-N
MW237.72 g/mol
LogP2.82
Rot. Bonds3

About 4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine

4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine (PubChem CID 79242794) has the molecular formula C10H8ClN3S and a molecular weight of 237.72 g/mol. Its IUPAC name is 4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine
PubChem CID79242794
Molecular FormulaC10H8ClN3S
Molecular Weight237.72 g/mol
Exact Mass237.01
IUPAC Name4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine
SMILESClc1cccc(CSc2ccncn2)n1
InChIInChI=1S/C10H8ClN3S/c11-9-3-1-2-8(14-9)6-15-10-4-5-12-7-13-10/h1-5,7H,6H2
InChIKeyQBPMPOQUKSVSKS-UHFFFAOYSA-N
XLogP2.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.72
LogP ≤ 52.82
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 4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine (CID 79242794) is 4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine is Clc1cccc(CSc2ccncn2)n1.
What is the InChIKey of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine?
The InChIKey is QBPMPOQUKSVSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3S/c11-9-3-1-2-8(14-9)6-15-10-4-5-12-7-13-10/h1-5,7H,6H2.
What are the key properties of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine?
4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine has a molecular weight of 237.72 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-pyridinyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 79242794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).