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

C19H14ClN3O3S — CID 21213895

IUPAC6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2[nH]c(=S)[nH]c(=O)c2C#N)ccc1OCc1ccccc1Cl
InChIInChI=1S/C19H14ClN3O3S/c1-25-16-8-11(17-13(9-21)18(24)23-19(27)22-17)6-7-15(16)26-10-12-4-2-3-5-14(12)20/h2-8H,10H2,1H3,(H2,22,23,24,27)
InChIKeyZWCBJSQBOLDCGQ-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.21
Rot. Bonds5

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

6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 21213895) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is 6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID21213895
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2[nH]c(=S)[nH]c(=O)c2C#N)ccc1OCc1ccccc1Cl
InChIInChI=1S/C19H14ClN3O3S/c1-25-16-8-11(17-13(9-21)18(24)23-19(27)22-17)6-7-15(16)26-10-12-4-2-3-5-14(12)20/h2-8H,10H2,1H3,(H2,22,23,24,27)
InChIKeyZWCBJSQBOLDCGQ-UHFFFAOYSA-N
XLogP4.21
TPSA90.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 4030206
4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586646
6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 87914923
4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589331
2-amino-4-[3-methoxy-4-[(2,4,6-trichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395332
2-amino-4-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393867
4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584698
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498475
2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393866
4-[4-[(5-formyl-2-methoxyphenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586229
4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587730
6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 21231577

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 21213895) is 6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is COc1cc(-c2[nH]c(=S)[nH]c(=O)c2C#N)ccc1OCc1ccccc1Cl.
What is the InChIKey of 6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZWCBJSQBOLDCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c1-25-16-8-11(17-13(9-21)18(24)23-19(27)22-17)6-7-15(16)26-10-12-4-2-3-5-14(12)20/h2-8H,10H2,1H3,(H2,22,23,24,27).
What are the key properties of 6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 399.86 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 21213895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).