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

C22H19N5O5S — CID 135937467

IUPAC(2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
SMILESCC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N5O5S/c1-3-18(21(29)24-14-6-8-15(9-7-14)27(30)31)33-22-25-19(17(12-23)20(28)26-22)13-4-10-16(32-2)11-5-13/h4-11,18H,3H2,1-2H3,(H,24,29)(H,25,26,28)/t18-/m0/s1
InChIKeyAMTJNTDHRUIARZ-SFHVURJKSA-N
MW465.49 g/mol
LogP3.73
Rot. Bonds8

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

(2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide (PubChem CID 135937467) has the molecular formula C22H19N5O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is (2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
PubChem CID135937467
Molecular FormulaC22H19N5O5S
Molecular Weight465.49 g/mol
Exact Mass465.11
IUPAC Name(2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
SMILESCC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N5O5S/c1-3-18(21(29)24-14-6-8-15(9-7-14)27(30)31)33-22-25-19(17(12-23)20(28)26-22)13-4-10-16(32-2)11-5-13/h4-11,18H,3H2,1-2H3,(H,24,29)(H,25,26,28)/t18-/m0/s1
InChIKeyAMTJNTDHRUIARZ-SFHVURJKSA-N
XLogP3.73
TPSA151.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.73
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'}

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Related Compounds

(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
CID 135937465
2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
CID 135473545
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 135464781
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 163326036
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 135433343
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 135552519
methyl 4-[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate;hydrochloride
CID 163326086
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
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25043711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide (CID 135937467) is (2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide is CC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The InChIKey is AMTJNTDHRUIARZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19N5O5S/c1-3-18(21(29)24-14-6-8-15(9-7-14)27(30)31)33-22-25-19(17(12-23)20(28)26-22)13-4-10-16(32-2)11-5-13/h4-11,18H,3H2,1-2H3,(H,24,29)(H,25,26,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
(2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide has a molecular weight of 465.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 135937467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).