4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C20H16FN3O3S — CID 168590066

IUPAC4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1OCc1ccc(F)cc1
InChIInChI=1S/C20H16FN3O3S/c1-26-16-5-3-4-14(17-15(10-22)19(25)24-20(23-17)28-2)18(16)27-11-12-6-8-13(21)9-7-12/h3-9H,11H2,1-2H3,(H,23,24,25)
InChIKeyLXNPLGBTTHMHEF-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.76
Rot. Bonds6

About 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168590066) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168590066
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1OCc1ccc(F)cc1
InChIInChI=1S/C20H16FN3O3S/c1-26-16-5-3-4-14(17-15(10-22)19(25)24-20(23-17)28-2)18(16)27-11-12-6-8-13(21)9-7-12/h3-9H,11H2,1-2H3,(H,23,24,25)
InChIKeyLXNPLGBTTHMHEF-UHFFFAOYSA-N
XLogP3.76
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
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-(3-methoxy-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589353
4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589664
4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589775
4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589750
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
4-[4-[(2,3-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587820
4-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590027
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587932
4-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585
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 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168590066) is 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1OCc1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is LXNPLGBTTHMHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-26-16-5-3-4-14(17-15(10-22)19(25)24-20(23-17)28-2)18(16)27-11-12-6-8-13(21)9-7-12/h3-9H,11H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 397.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168590066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).