2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride

C14H13ClN4O3S — CID 163326073

IUPAC2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride
SMILESCOc1ccc(-c2nc(SCC(N)=O)[nH]c(=O)c2C#N)cc1.Cl
InChIInChI=1S/C14H12N4O3S.ClH/c1-21-9-4-2-8(3-5-9)12-10(6-15)13(20)18-14(17-12)22-7-11(16)19;/h2-5H,7H2,1H3,(H2,16,19)(H,17,18,20);1H
InChIKeyPDOKTWGEQQOXRX-UHFFFAOYSA-N
MW352.80 g/mol
LogP1.32
Rot. Bonds5

About 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride

2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride (PubChem CID 163326073) has the molecular formula C14H13ClN4O3S and a molecular weight of 352.80 g/mol. Its IUPAC name is 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride
PubChem CID163326073
Molecular FormulaC14H13ClN4O3S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Name2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride
SMILESCOc1ccc(-c2nc(SCC(N)=O)[nH]c(=O)c2C#N)cc1.Cl
InChIInChI=1S/C14H12N4O3S.ClH/c1-21-9-4-2-8(3-5-9)12-10(6-15)13(20)18-14(17-12)22-7-11(16)19;/h2-5H,7H2,1H3,(H2,16,19)(H,17,18,20);1H
InChIKeyPDOKTWGEQQOXRX-UHFFFAOYSA-N
XLogP1.32
TPSA121.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 51.32
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]-N-propylacetamide
CID 135877342
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
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
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
4-(4-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667136
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135469379
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
CID 135552495
2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetamide
CID 168587737
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 163326036

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride?
The IUPAC name of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride (CID 163326073) is 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride?
The canonical SMILES for 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride is COc1ccc(-c2nc(SCC(N)=O)[nH]c(=O)c2C#N)cc1.Cl.
What is the InChIKey of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride?
The InChIKey is PDOKTWGEQQOXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S.ClH/c1-21-9-4-2-8(3-5-9)12-10(6-15)13(20)18-14(17-12)22-7-11(16)19;/h2-5H,7H2,1H3,(H2,16,19)(H,17,18,20);1H.
What are the key properties of 2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride?
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride has a molecular weight of 352.80 g/mol, XLogP of 1.32, 5 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]acetamide;hydrochloride is sourced from PubChem (CID 163326073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).