2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C19H13F2N3O2S — CID 135907759

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H13F2N3O2S/c1-26-13-7-5-11(6-8-13)17-14(9-22)18(25)24-19(23-17)27-10-12-3-2-4-15(20)16(12)21/h2-8H,10H2,1H3,(H,23,24,25)
InChIKeyROZPXEFLRGERGS-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.89
Rot. Bonds5

About 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135907759) has the molecular formula C19H13F2N3O2S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135907759
Molecular FormulaC19H13F2N3O2S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H13F2N3O2S/c1-26-13-7-5-11(6-8-13)17-14(9-22)18(25)24-19(23-17)27-10-12-3-2-4-15(20)16(12)21/h2-8H,10H2,1H3,(H,23,24,25)
InChIKeyROZPXEFLRGERGS-UHFFFAOYSA-N
XLogP3.89
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135907759) is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ROZPXEFLRGERGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O2S/c1-26-13-7-5-11(6-8-13)17-14(9-22)18(25)24-19(23-17)27-10-12-3-2-4-15(20)16(12)21/h2-8H,10H2,1H3,(H,23,24,25).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 385.40 g/mol, XLogP of 3.89, 5 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-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135907759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).