4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C22H21N3O3S — CID 168590004

IUPAC4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C22H21N3O3S/c1-4-27-19-11-16(20-17(12-23)21(26)25-22(24-20)29-3)9-10-18(19)28-13-15-7-5-14(2)6-8-15/h5-11H,4,13H2,1-3H3,(H,24,25,26)
InChIKeyUREBXGWFBHNZOM-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.32
Rot. Bonds7

About 4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168590004) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168590004
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C22H21N3O3S/c1-4-27-19-11-16(20-17(12-23)21(26)25-22(24-20)29-3)9-10-18(19)28-13-15-7-5-14(2)6-8-15/h5-11H,4,13H2,1-3H3,(H,24,25,26)
InChIKeyUREBXGWFBHNZOM-UHFFFAOYSA-N
XLogP4.32
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.32
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-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589735
4-[3-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587520
4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
methyl 5-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]methyl]furan-2-carboxylate
CID 168587523
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589683
4-[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590024
4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588732
2-amino-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394421
4-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590027
5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzoic acid
CID 168590190
[5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 168589820

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168590004) is 4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is UREBXGWFBHNZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-4-27-19-11-16(20-17(12-23)21(26)25-22(24-20)29-3)9-10-18(19)28-13-15-7-5-14(2)6-8-15/h5-11H,4,13H2,1-3H3,(H,24,25,26).
What are the key properties of 4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 407.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168590004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).