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

C18H22N6O — CID 135434925

IUPAC4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN1CCN(c2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]2)CC1
InChIInChI=1S/C18H22N6O/c1-22(2)14-6-4-13(5-7-14)16-15(12-19)17(25)21-18(20-16)24-10-8-23(3)9-11-24/h4-7H,8-11H2,1-3H3,(H,20,21,25)
InChIKeyNKOKXCBQKDILHI-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.13
Rot. Bonds3

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

4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434925) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434925
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN1CCN(c2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]2)CC1
InChIInChI=1S/C18H22N6O/c1-22(2)14-6-4-13(5-7-14)16-15(12-19)17(25)21-18(20-16)24-10-8-23(3)9-11-24/h4-7H,8-11H2,1-3H3,(H,20,21,25)
InChIKeyNKOKXCBQKDILHI-UHFFFAOYSA-N
XLogP1.13
TPSA79.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434925) is 4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is CN1CCN(c2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]2)CC1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is NKOKXCBQKDILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-22(2)14-6-4-13(5-7-14)16-15(12-19)17(25)21-18(20-16)24-10-8-23(3)9-11-24/h4-7H,8-11H2,1-3H3,(H,20,21,25).
What are the key properties of 4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 338.42 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).