2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

C21H19F3N4O2S — CID 648741

IUPAC2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)18-13-16(17-7-4-12-30-17)25-20(26-18)31-14-19(29)28-10-8-27(9-11-28)15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2
InChIKeyDNDRVEHRFPURBU-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.20
Rot. Bonds5

About 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 648741) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID648741
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)18-13-16(17-7-4-12-30-17)25-20(26-18)31-14-19(29)28-10-8-27(9-11-28)15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2
InChIKeyDNDRVEHRFPURBU-UHFFFAOYSA-N
XLogP4.20
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Pyrimidinecarboxamide,2-amino-6-(5-methyl-2-furanyl)-n-[(6-methyl-2-pyridinyl)methyl]-
CID 44520976
5-(2-Furyl)-2-[(4-phenyl-1-piperazinyl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1102034
N-(Furan-2-ylmethyl)-3-((4-(methyl(propyl)amino)-6-(trifluoromethyl)pyrimidin-2-yl)thio)propanamide
CID 155541857
1-(3-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}propanoyl)-1,2,3,4-tetrahydroquinoline
CID 1164778
3-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-(3-hydroxyphenyl)propa namide
CID 1164836
N-(2-furylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]propanamide
CID 653926
2-Amino-N-(6-amino-2-pyridylmethyl)-6-(2-furyl)pyrimidine-4-carboxamide
CID 11289861
2-Amino-6-(2-furyl)-N-(6-hydroxymethylpyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 11472819
2-amino-N-(2-fluorobenzyl)-6-(furan-2-yl)pyrimidine-4-carboxamide
CID 11483771
2-amino-6-(furan-2-yl)-N-((6-(methoxymethyl)pyridin-2-yl)methyl)pyrimidine-4-carboxamide
CID 11739282
2-amino-N-(4-fluorobenzyl)-6-(furan-2-yl)pyrimidine-4-carboxamide
CID 45267125
2-Amino-N-benzyl-6-(2-furyl)pyrimidine-4-carboxamide
CID 45267987

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (CID 648741) is 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is DNDRVEHRFPURBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)18-13-16(17-7-4-12-30-17)25-20(26-18)31-14-19(29)28-10-8-27(9-11-28)15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2.
What are the key properties of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 448.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 648741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).