4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid

C19H12FN3O3S — CID 168590135

IUPAC4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid
SMILESCSc1nc(-c2ccc(-c3ccc(C(=O)O)cc3F)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H12FN3O3S/c1-27-19-22-16(14(9-21)17(24)23-19)11-4-2-10(3-5-11)13-7-6-12(18(25)26)8-15(13)20/h2-8H,1H3,(H,25,26)(H,22,23,24)
InChIKeyVIVMALFXXVFNDT-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.53
Rot. Bonds4

About 4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid

4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid (PubChem CID 168590135) has the molecular formula C19H12FN3O3S and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid
PubChem CID168590135
Molecular FormulaC19H12FN3O3S
Molecular Weight381.39 g/mol
Exact Mass381.06
IUPAC Name4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid
SMILESCSc1nc(-c2ccc(-c3ccc(C(=O)O)cc3F)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H12FN3O3S/c1-27-19-22-16(14(9-21)17(24)23-19)11-4-2-10(3-5-11)13-7-6-12(18(25)26)8-15(13)20/h2-8H,1H3,(H,25,26)(H,22,23,24)
InChIKeyVIVMALFXXVFNDT-UHFFFAOYSA-N
XLogP3.53
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
2-methylsulfanyl-6-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168588262
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590393
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
4-[4-(azepan-1-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588338
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589206
4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589994
4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588465

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid (CID 168590135) is 4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid is CSc1nc(-c2ccc(-c3ccc(C(=O)O)cc3F)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid?
The InChIKey is VIVMALFXXVFNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O3S/c1-27-19-22-16(14(9-21)17(24)23-19)11-4-2-10(3-5-11)13-7-6-12(18(25)26)8-15(13)20/h2-8H,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid?
4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid has a molecular weight of 381.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 168590135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).