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

C23H22N6O4S — CID 135473545

IUPAC2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
SMILESCCC(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)
InChIKeySMQVITHOHWDMSF-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.79
Rot. Bonds8

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

2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide (PubChem CID 135473545) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
PubChem CID135473545
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
SMILESCCC(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)
InChIKeySMQVITHOHWDMSF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The IUPAC name of 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide (CID 135473545) is 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The canonical SMILES for 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide is CCC(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 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
The InChIKey is SMQVITHOHWDMSF-UHFFFAOYSA-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).
What are the key properties of 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide?
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 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 135473545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).