2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine

C12H8Cl2F3N3OS — CID 91461804

IUPAC2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)nc(SCc2c(Cl)ccnc2Cl)n1
InChIInChI=1S/C12H8Cl2F3N3OS/c1-21-9-4-8(12(15,16)17)19-11(20-9)22-5-6-7(13)2-3-18-10(6)14/h2-4H,5H2,1H3
InChIKeyRBEMUNPFHDBONG-UHFFFAOYSA-N
MW370.18 g/mol
LogP4.50
Rot. Bonds4

About 2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine

2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine (PubChem CID 91461804) has the molecular formula C12H8Cl2F3N3OS and a molecular weight of 370.18 g/mol. Its IUPAC name is 2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine
PubChem CID91461804
Molecular FormulaC12H8Cl2F3N3OS
Molecular Weight370.18 g/mol
Exact Mass368.97
IUPAC Name2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)nc(SCc2c(Cl)ccnc2Cl)n1
InChIInChI=1S/C12H8Cl2F3N3OS/c1-21-9-4-8(12(15,16)17)19-11(20-9)22-5-6-7(13)2-3-18-10(6)14/h2-4H,5H2,1H3
InChIKeyRBEMUNPFHDBONG-UHFFFAOYSA-N
XLogP4.50
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 54.50
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 2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine (CID 91461804) is 2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine is COc1cc(C(F)(F)F)nc(SCc2c(Cl)ccnc2Cl)n1.
What is the InChIKey of 2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine?
The InChIKey is RBEMUNPFHDBONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3OS/c1-21-9-4-8(12(15,16)17)19-11(20-9)22-5-6-7(13)2-3-18-10(6)14/h2-4H,5H2,1H3.
What are the key properties of 2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine?
2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine has a molecular weight of 370.18 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloro-3-pyridinyl)methylsulfanyl]-4-methoxy-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 91461804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).