2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride

C20H16ClN5O5S — CID 163326036

IUPAC2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
SMILESCOc1cccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)c1.Cl
InChIInChI=1S/C20H15N5O5S.ClH/c1-30-15-4-2-3-12(9-15)18-16(10-21)19(27)24-20(23-18)31-11-17(26)22-13-5-7-14(8-6-13)25(28)29;/h2-9H,11H2,1H3,(H,22,26)(H,23,24,27);1H
InChIKeyDIEJCJNCJKSRNJ-UHFFFAOYSA-N
MW473.90 g/mol
LogP3.38
Rot. Bonds7

About 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride

2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride (PubChem CID 163326036) has the molecular formula C20H16ClN5O5S and a molecular weight of 473.90 g/mol. Its IUPAC name is 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
PubChem CID163326036
Molecular FormulaC20H16ClN5O5S
Molecular Weight473.90 g/mol
Exact Mass473.06
IUPAC Name2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
SMILESCOc1cccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)c1.Cl
InChIInChI=1S/C20H15N5O5S.ClH/c1-30-15-4-2-3-12(9-15)18-16(10-21)19(27)24-20(23-18)31-11-17(26)22-13-5-7-14(8-6-13)25(28)29;/h2-9H,11H2,1H3,(H,22,26)(H,23,24,27);1H
InChIKeyDIEJCJNCJKSRNJ-UHFFFAOYSA-N
XLogP3.38
TPSA151.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
CID 135937467
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3119165
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3118129
1-[4-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-3-piperidin-4-ylurea
CID 143201687
N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide
CID 143201752
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135517764
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride
CID 163326073
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 135877342
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide
CID 143201750
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135667098
2-[[4-[amino(methyl)amino]phenyl]methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 143201663

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride (CID 163326036) is 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride is COc1cccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)c1.Cl.
What is the InChIKey of 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride?
The InChIKey is DIEJCJNCJKSRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O5S.ClH/c1-30-15-4-2-3-12(9-15)18-16(10-21)19(27)24-20(23-18)31-11-17(26)22-13-5-7-14(8-6-13)25(28)29;/h2-9H,11H2,1H3,(H,22,26)(H,23,24,27);1H.
What are the key properties of 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride?
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride has a molecular weight of 473.90 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 163326036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).