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

C23H22N6O4S — CID 135937465

IUPAC(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
SMILESCC[C@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N6O4S/c1-4-19(22(31)25-15-7-11-17(12-8-15)29(32)33)34-23-26-20(18(13-24)21(30)27-23)14-5-9-16(10-6-14)28(2)3/h5-12,19H,4H2,1-3H3,(H,25,31)(H,26,27,30)/t19-/m0/s1
InChIKeySMQVITHOHWDMSF-IBGZPJMESA-N
MW478.53 g/mol
LogP3.79
Rot. Bonds8

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

(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide (PubChem CID 135937465) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is (2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
PubChem CID135937465
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
SMILESCC[C@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N6O4S/c1-4-19(22(31)25-15-7-11-17(12-8-15)29(32)33)34-23-26-20(18(13-24)21(30)27-23)14-5-9-16(10-6-14)28(2)3/h5-12,19H,4H2,1-3H3,(H,25,31)(H,26,27,30)/t19-/m0/s1
InChIKeySMQVITHOHWDMSF-IBGZPJMESA-N
XLogP3.79
TPSA145.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.79
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

2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
CID 135473545
(2S)-2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
CID 135937467
ethyl 2-[[(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 137239006
(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 135552519
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-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 163326036
2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 135464382
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
methyl 4-[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate;hydrochloride
CID 163326086
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide
CID 53293118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide (CID 135937465) is (2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide is CC[C@H](Sc1nc(-c2ccc(N(C)C)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-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The InChIKey is SMQVITHOHWDMSF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-4-19(22(31)25-15-7-11-17(12-8-15)29(32)33)34-23-26-20(18(13-24)21(30)27-23)14-5-9-16(10-6-14)28(2)3/h5-12,19H,4H2,1-3H3,(H,25,31)(H,26,27,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
(2S)-2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide has a molecular weight of 478.53 g/mol, XLogP of 3.79, 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-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 135937465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).