2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide

C17H18N4O3S — CID 135877342

IUPAC2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H18N4O3S/c1-3-8-19-14(22)10-25-17-20-15(13(9-18)16(23)21-17)11-4-6-12(24-2)7-5-11/h4-7H,3,8,10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyKQEIBJNPHOCADT-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.94
Rot. Bonds7

About 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide

2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 135877342) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide
PubChem CID135877342
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H18N4O3S/c1-3-8-19-14(22)10-25-17-20-15(13(9-18)16(23)21-17)11-4-6-12(24-2)7-5-11/h4-7H,3,8,10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyKQEIBJNPHOCADT-UHFFFAOYSA-N
XLogP1.94
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
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-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride
CID 163326073
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 135552441
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-[[4-[[5-isocyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137100564
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
CID 135552495
2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434903
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-propylacetamide
CID 71296353
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 163326036
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7896559
4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162677089
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide (CID 135877342) is 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is KQEIBJNPHOCADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-3-8-19-14(22)10-25-17-20-15(13(9-18)16(23)21-17)11-4-6-12(24-2)7-5-11/h4-7H,3,8,10H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 358.42 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 135877342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).