2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C20H19N5O — CID 135434923

IUPAC2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2nc(NCc3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H19N5O/c1-25(2)16-10-8-15(9-11-16)18-17(12-21)19(26)24-20(23-18)22-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3,(H2,22,23,24,26)
InChIKeyZQGPDPNVICKIFV-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.99
Rot. Bonds5

About 2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434923) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434923
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2nc(NCc3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H19N5O/c1-25(2)16-10-8-15(9-11-16)18-17(12-21)19(26)24-20(23-18)22-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3,(H2,22,23,24,26)
InChIKeyZQGPDPNVICKIFV-UHFFFAOYSA-N
XLogP2.99
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434923) is 2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CN(C)c1ccc(-c2nc(NCc3ccccc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZQGPDPNVICKIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-25(2)16-10-8-15(9-11-16)18-17(12-21)19(26)24-20(23-18)22-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 345.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).