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

C25H23FN4O2S — CID 145445119

IUPAC5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one
SMILESCc1cc(-c2cnc(=O)[nH]c2)nc(SCCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C25H23FN4O2S/c1-17-13-22(20-14-27-24(31)28-15-20)30-25(29-17)33-12-11-23(18-7-3-2-4-8-18)32-16-19-9-5-6-10-21(19)26/h2-10,13-15,23H,11-12,16H2,1H3,(H,27,28,31)
InChIKeyWYOIOASIQCZJFI-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.11
Rot. Bonds9

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

5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one (PubChem CID 145445119) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one
PubChem CID145445119
Molecular FormulaC25H23FN4O2S
Molecular Weight462.55 g/mol
Exact Mass462.15
IUPAC Name5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one
SMILESCc1cc(-c2cnc(=O)[nH]c2)nc(SCCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C25H23FN4O2S/c1-17-13-22(20-14-27-24(31)28-15-20)30-25(29-17)33-12-11-23(18-7-3-2-4-8-18)32-16-19-9-5-6-10-21(19)26/h2-10,13-15,23H,11-12,16H2,1H3,(H,27,28,31)
InChIKeyWYOIOASIQCZJFI-UHFFFAOYSA-N
XLogP5.11
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one?
The IUPAC name of 5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one (CID 145445119) is 5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one?
The canonical SMILES for 5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one is Cc1cc(-c2cnc(=O)[nH]c2)nc(SCCC(OCc2ccccc2F)c2ccccc2)n1.
What is the InChIKey of 5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one?
The InChIKey is WYOIOASIQCZJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-17-13-22(20-14-27-24(31)28-15-20)30-25(29-17)33-12-11-23(18-7-3-2-4-8-18)32-16-19-9-5-6-10-21(19)26/h2-10,13-15,23H,11-12,16H2,1H3,(H,27,28,31).
What are the key properties of 5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one?
5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one has a molecular weight of 462.55 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 145445119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).