2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one

C19H18F2N2O2S — CID 141204046

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one
SMILESCc1ccc([C@@H](C)Cc2cc(=O)[nH]c(SCc3cccc(F)c3F)n2)o1
InChIInChI=1S/C19H18F2N2O2S/c1-11(16-7-6-12(2)25-16)8-14-9-17(24)23-19(22-14)26-10-13-4-3-5-15(20)18(13)21/h3-7,9,11H,8,10H2,1-2H3,(H,22,23,24)/t11-/m0/s1
InChIKeyYQJQCNVHALQMKW-NSHDSACASA-N
MW376.43 g/mol
LogP4.59
Rot. Bonds6

About 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one

2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one (PubChem CID 141204046) has the molecular formula C19H18F2N2O2S and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one
PubChem CID141204046
Molecular FormulaC19H18F2N2O2S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one
SMILESCc1ccc([C@@H](C)Cc2cc(=O)[nH]c(SCc3cccc(F)c3F)n2)o1
InChIInChI=1S/C19H18F2N2O2S/c1-11(16-7-6-12(2)25-16)8-14-9-17(24)23-19(22-14)26-10-13-4-3-5-15(20)18(13)21/h3-7,9,11H,8,10H2,1-2H3,(H,22,23,24)/t11-/m0/s1
InChIKeyYQJQCNVHALQMKW-NSHDSACASA-N
XLogP4.59
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one (CID 141204046) is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one is Cc1ccc([C@@H](C)Cc2cc(=O)[nH]c(SCc3cccc(F)c3F)n2)o1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one?
The InChIKey is YQJQCNVHALQMKW-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F2N2O2S/c1-11(16-7-6-12(2)25-16)8-14-9-17(24)23-19(22-14)26-10-13-4-3-5-15(20)18(13)21/h3-7,9,11H,8,10H2,1-2H3,(H,22,23,24)/t11-/m0/s1.
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one?
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one has a molecular weight of 376.43 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 141204046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).