5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid

C20H15N3O4S — CID 168590190

IUPAC5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid
SMILESCSc1nc(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H15N3O4S/c1-28-20-22-17(15(10-21)18(24)23-20)13-7-8-16(14(9-13)19(25)26)27-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyINGMZEUMJWYUJA-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.31
Rot. Bonds6

About 5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid

5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid (PubChem CID 168590190) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid
PubChem CID168590190
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid
SMILESCSc1nc(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H15N3O4S/c1-28-20-22-17(15(10-21)18(24)23-20)13-7-8-16(14(9-13)19(25)26)27-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyINGMZEUMJWYUJA-UHFFFAOYSA-N
XLogP3.31
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590004
4-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590027
4-[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590024
4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589016
4-[4-[(2,3-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587820
4-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589635
4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589664
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590315
4-(3-methoxy-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589353

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid (CID 168590190) is 5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid is CSc1nc(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid?
The InChIKey is INGMZEUMJWYUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-28-20-22-17(15(10-21)18(24)23-20)13-7-8-16(14(9-13)19(25)26)27-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid?
5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid has a molecular weight of 393.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 168590190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).