3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one

C26H23F2N3O2S — CID 134202263

IUPAC3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one
SMILESCc1cc(-c2c[nH]c(=O)c(F)c2)nc(SCCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C26H23F2N3O2S/c1-17-13-23(20-14-22(28)25(32)29-15-20)31-26(30-17)34-12-11-24(18-7-3-2-4-8-18)33-16-19-9-5-6-10-21(19)27/h2-10,13-15,24H,11-12,16H2,1H3,(H,29,32)
InChIKeyDCUWRYBZGOTMKN-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.86
Rot. Bonds9

About 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one

3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one (PubChem CID 134202263) has the molecular formula C26H23F2N3O2S and a molecular weight of 479.55 g/mol. Its IUPAC name is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one
PubChem CID134202263
Molecular FormulaC26H23F2N3O2S
Molecular Weight479.55 g/mol
Exact Mass479.15
IUPAC Name3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one
SMILESCc1cc(-c2c[nH]c(=O)c(F)c2)nc(SCCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C26H23F2N3O2S/c1-17-13-23(20-14-22(28)25(32)29-15-20)31-26(30-17)34-12-11-24(18-7-3-2-4-8-18)33-16-19-9-5-6-10-21(19)27/h2-10,13-15,24H,11-12,16H2,1H3,(H,29,32)
InChIKeyDCUWRYBZGOTMKN-UHFFFAOYSA-N
XLogP5.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one?
The IUPAC name of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one (CID 134202263) is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one is Cc1cc(-c2c[nH]c(=O)c(F)c2)nc(SCCC(OCc2ccccc2F)c2ccccc2)n1.
What is the InChIKey of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one?
The InChIKey is DCUWRYBZGOTMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O2S/c1-17-13-23(20-14-22(28)25(32)29-15-20)31-26(30-17)34-12-11-24(18-7-3-2-4-8-18)33-16-19-9-5-6-10-21(19)27/h2-10,13-15,24H,11-12,16H2,1H3,(H,29,32).
What are the key properties of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one?
3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one has a molecular weight of 479.55 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 134202263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).