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

C19H13N3O3S — CID 168590388

IUPAC2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid
SMILESCSc1nc(-c2ccccc2-c2ccccc2C(=O)O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H13N3O3S/c1-26-19-21-16(15(10-20)17(23)22-19)13-8-4-2-6-11(13)12-7-3-5-9-14(12)18(24)25/h2-9H,1H3,(H,24,25)(H,21,22,23)
InChIKeyKZVFFXPSWUYNBW-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.40
Rot. Bonds4

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

2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid (PubChem CID 168590388) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid
PubChem CID168590388
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC Name2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid
SMILESCSc1nc(-c2ccccc2-c2ccccc2C(=O)O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H13N3O3S/c1-26-19-21-16(15(10-20)17(23)22-19)13-8-4-2-6-11(13)12-7-3-5-9-14(12)18(24)25/h2-9H,1H3,(H,24,25)(H,21,22,23)
InChIKeyKZVFFXPSWUYNBW-UHFFFAOYSA-N
XLogP3.40
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.40
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-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589053
4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587631
4-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585
4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590100
4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587912
5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid
CID 168590190
4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588929
[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid
CID 168588366
4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589664
4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587730

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid?
The IUPAC name of 2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid (CID 168590388) is 2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid is CSc1nc(-c2ccccc2-c2ccccc2C(=O)O)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid?
The InChIKey is KZVFFXPSWUYNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c1-26-19-21-16(15(10-20)17(23)22-19)13-8-4-2-6-11(13)12-7-3-5-9-14(12)18(24)25/h2-9H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid?
2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid has a molecular weight of 363.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid is sourced from PubChem (CID 168590388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).