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

C19H13F2N3OS — CID 135907772

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1cccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C19H13F2N3OS/c1-11-4-2-5-12(8-11)17-14(9-22)18(25)24-19(23-17)26-10-13-6-3-7-15(20)16(13)21/h2-8H,10H2,1H3,(H,23,24,25)
InChIKeyPKCBWQGKMWSQOP-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.19
Rot. Bonds4

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

2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135907772) has the molecular formula C19H13F2N3OS and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135907772
Molecular FormulaC19H13F2N3OS
Molecular Weight369.40 g/mol
Exact Mass369.07
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1cccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C19H13F2N3OS/c1-11-4-2-5-12(8-11)17-14(9-22)18(25)24-19(23-17)26-10-13-6-3-7-15(20)16(13)21/h2-8H,10H2,1H3,(H,23,24,25)
InChIKeyPKCBWQGKMWSQOP-UHFFFAOYSA-N
XLogP4.19
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135907772) is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1cccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)c1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PKCBWQGKMWSQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3OS/c1-11-4-2-5-12(8-11)17-14(9-22)18(25)24-19(23-17)26-10-13-6-3-7-15(20)16(13)21/h2-8H,10H2,1H3,(H,23,24,25).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 369.40 g/mol, XLogP of 4.19, 4 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-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135907772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).