5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione

C17H14F2N4O4S — CID 74925490

IUPAC5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione
SMILESCC1=NC(=O)N(C)C(=O)C1Cc1nnc(SCC(=O)c2ccc(F)c(F)c2)o1
InChIInChI=1S/C17H14F2N4O4S/c1-8-10(15(25)23(2)16(26)20-8)6-14-21-22-17(27-14)28-7-13(24)9-3-4-11(18)12(19)5-9/h3-5,10H,6-7H2,1-2H3
InChIKeyIWHQIVKOJPSSOQ-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.53
Rot. Bonds6

About 5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione

5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione (PubChem CID 74925490) has the molecular formula C17H14F2N4O4S and a molecular weight of 408.39 g/mol. Its IUPAC name is 5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione
PubChem CID74925490
Molecular FormulaC17H14F2N4O4S
Molecular Weight408.39 g/mol
Exact Mass408.07
IUPAC Name5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione
SMILESCC1=NC(=O)N(C)C(=O)C1Cc1nnc(SCC(=O)c2ccc(F)c(F)c2)o1
InChIInChI=1S/C17H14F2N4O4S/c1-8-10(15(25)23(2)16(26)20-8)6-14-21-22-17(27-14)28-7-13(24)9-3-4-11(18)12(19)5-9/h3-5,10H,6-7H2,1-2H3
InChIKeyIWHQIVKOJPSSOQ-UHFFFAOYSA-N
XLogP2.53
TPSA105.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione (CID 74925490) is 5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione is CC1=NC(=O)N(C)C(=O)C1Cc1nnc(SCC(=O)c2ccc(F)c(F)c2)o1.
What is the InChIKey of 5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione?
The InChIKey is IWHQIVKOJPSSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O4S/c1-8-10(15(25)23(2)16(26)20-8)6-14-21-22-17(27-14)28-7-13(24)9-3-4-11(18)12(19)5-9/h3-5,10H,6-7H2,1-2H3.
What are the key properties of 5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione?
5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione has a molecular weight of 408.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,6-dimethyl-5H-pyrimidine-2,4-dione is sourced from PubChem (CID 74925490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).