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

C15H12N4O3S — CID 168589775

IUPAC4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1OCC#N
InChIInChI=1S/C15H12N4O3S/c1-21-11-5-3-4-9(13(11)22-7-6-16)12-10(8-17)14(20)19-15(18-12)23-2/h3-5H,7H2,1-2H3,(H,18,19,20)
InChIKeyQFWDWMFVISZHBB-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.94
Rot. Bonds5

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

4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589775) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589775
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1OCC#N
InChIInChI=1S/C15H12N4O3S/c1-21-11-5-3-4-9(13(11)22-7-6-16)12-10(8-17)14(20)19-15(18-12)23-2/h3-5H,7H2,1-2H3,(H,18,19,20)
InChIKeyQFWDWMFVISZHBB-UHFFFAOYSA-N
XLogP1.94
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590066
4-(3-methoxy-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589353
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-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589664
4-(2-bromo-3,4,5-trimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589054
4-(2,5-dimethoxy-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588245
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
4-(4-tert-butyl-2-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588781
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589775) is 4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1OCC#N.
What is the InChIKey of 4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is QFWDWMFVISZHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-21-11-5-3-4-9(13(11)22-7-6-16)12-10(8-17)14(20)19-15(18-12)23-2/h3-5H,7H2,1-2H3,(H,18,19,20).
What are the key properties of 4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 328.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).