4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine

C8H7ClF4N2OS — CID 80544644

IUPAC4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine
SMILESCSc1nc(Cl)cc(OCC(F)(F)C(F)F)n1
InChIInChI=1S/C8H7ClF4N2OS/c1-17-7-14-4(9)2-5(15-7)16-3-8(12,13)6(10)11/h2,6H,3H2,1H3
InChIKeyNPPYMZAUARPLNS-UHFFFAOYSA-N
MW290.67 g/mol
LogP3.13
Rot. Bonds5

About 4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine

4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine (PubChem CID 80544644) has the molecular formula C8H7ClF4N2OS and a molecular weight of 290.67 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine
PubChem CID80544644
Molecular FormulaC8H7ClF4N2OS
Molecular Weight290.67 g/mol
Exact Mass289.99
IUPAC Name4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine
SMILESCSc1nc(Cl)cc(OCC(F)(F)C(F)F)n1
InChIInChI=1S/C8H7ClF4N2OS/c1-17-7-14-4(9)2-5(15-7)16-3-8(12,13)6(10)11/h2,6H,3H2,1H3
InChIKeyNPPYMZAUARPLNS-UHFFFAOYSA-N
XLogP3.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.67
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine (CID 80544644) is 4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine is CSc1nc(Cl)cc(OCC(F)(F)C(F)F)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine?
The InChIKey is NPPYMZAUARPLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF4N2OS/c1-17-7-14-4(9)2-5(15-7)16-3-8(12,13)6(10)11/h2,6H,3H2,1H3.
What are the key properties of 4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine?
4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine has a molecular weight of 290.67 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine is sourced from PubChem (CID 80544644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).