5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one

C15H11F2N3O2S — CID 136510063

IUPAC5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one
SMILESNc1c(-c2ccco2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C15H11F2N3O2S/c16-9-4-1-3-8(11(9)17)7-23-15-19-13(10-5-2-6-22-10)12(18)14(21)20-15/h1-6H,7,18H2,(H,19,20,21)
InChIKeyPBNAQVBCJSEDSK-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.18
Rot. Bonds4

About 5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one

5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one (PubChem CID 136510063) has the molecular formula C15H11F2N3O2S and a molecular weight of 335.33 g/mol. Its IUPAC name is 5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one
PubChem CID136510063
Molecular FormulaC15H11F2N3O2S
Molecular Weight335.33 g/mol
Exact Mass335.05
IUPAC Name5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one
SMILESNc1c(-c2ccco2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C15H11F2N3O2S/c16-9-4-1-3-8(11(9)17)7-23-15-19-13(10-5-2-6-22-10)12(18)14(21)20-15/h1-6H,7,18H2,(H,19,20,21)
InChIKeyPBNAQVBCJSEDSK-UHFFFAOYSA-N
XLogP3.18
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one (CID 136510063) is 5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one is Nc1c(-c2ccco2)nc(SCc2cccc(F)c2F)[nH]c1=O.
What is the InChIKey of 5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is PBNAQVBCJSEDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O2S/c16-9-4-1-3-8(11(9)17)7-23-15-19-13(10-5-2-6-22-10)12(18)14(21)20-15/h1-6H,7,18H2,(H,19,20,21).
What are the key properties of 5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one?
5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 335.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-4-(furan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136510063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).