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

C22H19F2N3OS — CID 135907775

IUPAC4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C22H19F2N3OS/c1-22(2,3)15-9-7-13(8-10-15)19-16(11-25)20(28)27-21(26-19)29-12-14-5-4-6-17(23)18(14)24/h4-10H,12H2,1-3H3,(H,26,27,28)
InChIKeyDNVRUCPBSYXXSI-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.18
Rot. Bonds4

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

4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135907775) has the molecular formula C22H19F2N3OS and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135907775
Molecular FormulaC22H19F2N3OS
Molecular Weight411.48 g/mol
Exact Mass411.12
IUPAC Name4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C22H19F2N3OS/c1-22(2,3)15-9-7-13(8-10-15)19-16(11-25)20(28)27-21(26-19)29-12-14-5-4-6-17(23)18(14)24/h4-10H,12H2,1-3H3,(H,26,27,28)
InChIKeyDNVRUCPBSYXXSI-UHFFFAOYSA-N
XLogP5.18
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.18
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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Related Compounds

2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907772
4-[4-[(2,3-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587820
4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667133
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
CID 136968977
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 154832808
4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid
CID 140546482
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137154428
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135517764
2-methylsulfanyl-6-oxo-4-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589151

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135907775) is 4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CC(C)(C)c1ccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is DNVRUCPBSYXXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3OS/c1-22(2,3)15-9-7-13(8-10-15)19-16(11-25)20(28)27-21(26-19)29-12-14-5-4-6-17(23)18(14)24/h4-10H,12H2,1-3H3,(H,26,27,28).
What are the key properties of 4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 411.48 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135907775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).