2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide

C20H24N4O2S — CID 135552495

IUPAC2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H24N4O2S/c1-4-10-24(11-5-2)17(25)13-27-20-22-18(16(12-21)19(26)23-20)15-8-6-14(3)7-9-15/h6-9H,4-5,10-11,13H2,1-3H3,(H,22,23,26)
InChIKeyWWSZRKRDWUASPI-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.36
Rot. Bonds8

About 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide

2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide (PubChem CID 135552495) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
PubChem CID135552495
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H24N4O2S/c1-4-10-24(11-5-2)17(25)13-27-20-22-18(16(12-21)19(26)23-20)15-8-6-14(3)7-9-15/h6-9H,4-5,10-11,13H2,1-3H3,(H,22,23,26)
InChIKeyWWSZRKRDWUASPI-UHFFFAOYSA-N
XLogP3.36
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 135464382
4-(4-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667136
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 135877342
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride
CID 163326073
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667133
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135781022
2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137154428
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135667098
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-dipropylacetamide
CID 136686194
4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667194

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide?
The IUPAC name of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide (CID 135552495) is 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide?
The canonical SMILES for 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide is CCCN(CCC)C(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide?
The InChIKey is WWSZRKRDWUASPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-4-10-24(11-5-2)17(25)13-27-20-22-18(16(12-21)19(26)23-20)15-8-6-14(3)7-9-15/h6-9H,4-5,10-11,13H2,1-3H3,(H,22,23,26).
What are the key properties of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide?
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide has a molecular weight of 384.51 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide is sourced from PubChem (CID 135552495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).