2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C22H21N3O3S — CID 135816301

IUPAC2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCOc1ccc(-c2nc(SCc3ccccc3)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C22H21N3O3S/c1-3-11-28-18-10-9-16(12-19(18)27-2)20-17(13-23)21(26)25-22(24-20)29-14-15-7-5-4-6-8-15/h4-10,12H,3,11,14H2,1-2H3,(H,24,25,26)
InChIKeyUYDFQOGOFNVYDE-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.40
Rot. Bonds8

About 2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135816301) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135816301
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCOc1ccc(-c2nc(SCc3ccccc3)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C22H21N3O3S/c1-3-11-28-18-10-9-16(12-19(18)27-2)20-17(13-23)21(26)25-22(24-20)29-14-15-7-5-4-6-8-15/h4-10,12H,3,11,14H2,1-2H3,(H,24,25,26)
InChIKeyUYDFQOGOFNVYDE-UHFFFAOYSA-N
XLogP4.40
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135816301) is 2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCCOc1ccc(-c2nc(SCc3ccccc3)[nH]c(=O)c2C#N)cc1OC.
What is the InChIKey of 2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is UYDFQOGOFNVYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-11-28-18-10-9-16(12-19(18)27-2)20-17(13-23)21(26)25-22(24-20)29-14-15-7-5-4-6-8-15/h4-10,12H,3,11,14H2,1-2H3,(H,24,25,26).
What are the key properties of 2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 407.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135816301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).