2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine

C19H12Cl2F3N5S2 — CID 145075317

IUPAC2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
SMILESCCSc1cc(-c2ccc(Cl)c(Cl)n2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1
InChIInChI=1S/C19H12Cl2F3N5S2/c1-2-30-14-5-10(12-4-3-11(20)18(21)28-12)7-25-17(14)13-8-29-9-26-16(6-15(29)27-13)31-19(22,23)24/h3-9H,2H2,1H3
InChIKeyJXYLZKCWLGHTGG-UHFFFAOYSA-N
MW502.37 g/mol
LogP6.88
Rot. Bonds5

About 2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine

2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine (PubChem CID 145075317) has the molecular formula C19H12Cl2F3N5S2 and a molecular weight of 502.37 g/mol. Its IUPAC name is 2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine.

Molecular Properties

Compound Name2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
PubChem CID145075317
Molecular FormulaC19H12Cl2F3N5S2
Molecular Weight502.37 g/mol
Exact Mass500.99
IUPAC Name2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
SMILESCCSc1cc(-c2ccc(Cl)c(Cl)n2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1
InChIInChI=1S/C19H12Cl2F3N5S2/c1-2-30-14-5-10(12-4-3-11(20)18(21)28-12)7-25-17(14)13-8-29-9-26-16(6-15(29)27-13)31-19(22,23)24/h3-9H,2H2,1H3
InChIKeyJXYLZKCWLGHTGG-UHFFFAOYSA-N
XLogP6.88
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.37
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
The IUPAC name of 2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine (CID 145075317) is 2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine.
What is the SMILES notation for 2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
The canonical SMILES for 2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine is CCSc1cc(-c2ccc(Cl)c(Cl)n2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1.
What is the InChIKey of 2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
The InChIKey is JXYLZKCWLGHTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N5S2/c1-2-30-14-5-10(12-4-3-11(20)18(21)28-12)7-25-17(14)13-8-29-9-26-16(6-15(29)27-13)31-19(22,23)24/h3-9H,2H2,1H3.
What are the key properties of 2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine has a molecular weight of 502.37 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5,6-dichloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine is sourced from PubChem (CID 145075317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).