2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide

C27H23N5O2S — CID 135464382

IUPAC2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
SMILESCN(C)c1ccc(-c2nc(SCC(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C27H23N5O2S/c1-31(2)20-15-13-19(14-16-20)25-23(17-28)26(34)30-27(29-25)35-18-24(33)32(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16H,18H2,1-2H3,(H,29,30,34)
InChIKeyQTTVKORBMLYODY-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.83
Rot. Bonds7

About 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide

2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 135464382) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
PubChem CID135464382
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC Name2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
SMILESCN(C)c1ccc(-c2nc(SCC(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C27H23N5O2S/c1-31(2)20-15-13-19(14-16-20)25-23(17-28)26(34)30-27(29-25)35-18-24(33)32(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16H,18H2,1-2H3,(H,29,30,34)
InChIKeyQTTVKORBMLYODY-UHFFFAOYSA-N
XLogP4.83
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.83
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

2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
CID 135552495
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 135552441
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135469379
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-diphenylacetamide
CID 136686130
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride
CID 163326073
4-(4-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667136
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588153
2-[3-(4-methylphenoxy)propylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135893095

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide (CID 135464382) is 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide is CN(C)c1ccc(-c2nc(SCC(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide?
The InChIKey is QTTVKORBMLYODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-31(2)20-15-13-19(14-16-20)25-23(17-28)26(34)30-27(29-25)35-18-24(33)32(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16H,18H2,1-2H3,(H,29,30,34).
What are the key properties of 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide?
2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 481.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 135464382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).