2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine

C20H13F6N5S2 — CID 146383937

IUPAC2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
SMILESCCSc1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1
InChIInChI=1S/C20H13F6N5S2/c1-2-32-15-5-11(13-6-12(3-4-27-13)19(21,22)23)8-28-18(15)14-9-31-10-29-17(7-16(31)30-14)33-20(24,25)26/h3-10H,2H2,1H3
InChIKeyNVEXNRSPYAIMGD-UHFFFAOYSA-N
MW501.48 g/mol
LogP6.60
Rot. Bonds5

About 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine

2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine (PubChem CID 146383937) has the molecular formula C20H13F6N5S2 and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine.

Molecular Properties

Compound Name2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
PubChem CID146383937
Molecular FormulaC20H13F6N5S2
Molecular Weight501.48 g/mol
Exact Mass501.05
IUPAC Name2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine
SMILESCCSc1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1
InChIInChI=1S/C20H13F6N5S2/c1-2-32-15-5-11(13-6-12(3-4-27-13)19(21,22)23)8-28-18(15)14-9-31-10-29-17(7-16(31)30-14)33-20(24,25)26/h3-10H,2H2,1H3
InChIKeyNVEXNRSPYAIMGD-UHFFFAOYSA-N
XLogP6.60
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
The IUPAC name of 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine (CID 146383937) is 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine.
What is the SMILES notation for 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
The canonical SMILES for 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine is CCSc1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1.
What is the InChIKey of 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
The InChIKey is NVEXNRSPYAIMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N5S2/c1-2-32-15-5-11(13-6-12(3-4-27-13)19(21,22)23)8-28-18(15)14-9-31-10-29-17(7-16(31)30-14)33-20(24,25)26/h3-10H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine?
2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine has a molecular weight of 501.48 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine is sourced from PubChem (CID 146383937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).