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

C20H15Cl2N3O3S — CID 168589331

IUPAC4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C20H15Cl2N3O3S/c1-27-16-8-12(17-13(9-23)19(26)25-20(24-17)29-2)7-15(22)18(16)28-10-11-5-3-4-6-14(11)21/h3-8H,10H2,1-2H3,(H,24,25,26)
InChIKeyPVBCHAJVWPTFJP-UHFFFAOYSA-N
MW448.33 g/mol
LogP4.92
Rot. Bonds6

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

4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589331) has the molecular formula C20H15Cl2N3O3S and a molecular weight of 448.33 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589331
Molecular FormulaC20H15Cl2N3O3S
Molecular Weight448.33 g/mol
Exact Mass447.02
IUPAC Name4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C20H15Cl2N3O3S/c1-27-16-8-12(17-13(9-23)19(26)25-20(24-17)29-2)7-15(22)18(16)28-10-11-5-3-4-6-14(11)21/h3-8H,10H2,1-2H3,(H,24,25,26)
InChIKeyPVBCHAJVWPTFJP-UHFFFAOYSA-N
XLogP4.92
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 54.92
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-[2-[(2-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587730
4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589941
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
CID 168589154
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590424
4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589263
4-(3-methoxy-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589353
4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589974
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoic acid
CID 168589886
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398027
4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589331) is 4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of 4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PVBCHAJVWPTFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3S/c1-27-16-8-12(17-13(9-23)19(26)25-20(24-17)29-2)7-15(22)18(16)28-10-11-5-3-4-6-14(11)21/h3-8H,10H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 448.33 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).