2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C20H17F2N3O2S — CID 135949060

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc([C@H](C)Cc2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)o1
InChIInChI=1S/C20H17F2N3O2S/c1-11(17-7-6-12(2)27-17)8-16-14(9-23)19(26)25-20(24-16)28-10-13-4-3-5-15(21)18(13)22/h3-7,11H,8,10H2,1-2H3,(H,24,25,26)/t11-/m1/s1
InChIKeyWJBBHQAXTGHNAL-LLVKDONJSA-N
MW401.44 g/mol
LogP4.46
Rot. Bonds6

About 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135949060) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135949060
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc([C@H](C)Cc2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)o1
InChIInChI=1S/C20H17F2N3O2S/c1-11(17-7-6-12(2)27-17)8-16-14(9-23)19(26)25-20(24-16)28-10-13-4-3-5-15(21)18(13)22/h3-7,11H,8,10H2,1-2H3,(H,24,25,26)/t11-/m1/s1
InChIKeyWJBBHQAXTGHNAL-LLVKDONJSA-N
XLogP4.46
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2855537
2-[(4-Fluorobenzyl)thio]-4-(2-furyl)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135414697
N-[(2Z,5E)-5-{[5-(2-fluorophenyl)furan-2-yl]methylidene}-4-oxo-1,3-thiazolidin-2-ylidene]propanamide
CID 5292308
N-[(2E,5E)-5-{[5-(2,4-difluorophenyl)furan-2-yl]methylidene}-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 5456861
N-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 5952784
2-[[5-(3-Chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136202986
6-Benzyl-5-isopropyl-2-[(furan-2-ylcarbonylmethyl)thio]-pyrimidin-4(3H)-one
CID 135923994
8,8-dimethyl-5-(5-methylfuran-2-yl)-2-(propylthio)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,5H)-dione
CID 135519595
(E)-1-(5-((5-(4-fluorophenyl)furan-2-yl)methylene)-4-oxo-4,5-dihydrothiazol-2-yl)piperidine-4-carboxamide
CID 2131173
5-{[5-(4-Fluorophenyl)(2-furyl)]methylene}-2-(2-oxo-1-azapropylidene)-1,3-thia zolidin-4-one
CID 7046594
N-[(2Z,5Z)-5-{[5-(2,4-Difluorophenyl)furan-2-YL]methylidene}-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 45105392
N-[(2E,5Z)-5-{[5-(2-Fluorophenyl)furan-2-YL]methylidene}-4-oxo-1,3-thiazolidin-2-ylidene]propanamide
CID 45105421

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135949060) is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1ccc([C@H](C)Cc2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)o1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is WJBBHQAXTGHNAL-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c1-11(17-7-6-12(2)27-17)8-16-14(9-23)19(26)25-20(24-16)28-10-13-4-3-5-15(21)18(13)22/h3-7,11H,8,10H2,1-2H3,(H,24,25,26)/t11-/m1/s1.
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 401.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135949060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).