4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile

C19H22N7O+ — CID 135434930

IUPAC4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2nc(NCCC[N+]3=CN=CC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H21N7O/c1-25(2)15-6-4-14(5-7-15)17-16(12-20)18(27)24-19(23-17)22-8-3-10-26-11-9-21-13-26/h4-7,9,13H,3,8,10-11H2,1-2H3,(H-,22,23,24,27)/p+1
InChIKeyBCJOUNKAZGHUFE-UHFFFAOYSA-O
MW364.43 g/mol
LogP1.30
Rot. Bonds7

About 4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile

4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434930) has the molecular formula C19H22N7O+ and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434930
Molecular FormulaC19H22N7O+
Molecular Weight364.43 g/mol
Exact Mass364.19
IUPAC Name4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2nc(NCCC[N+]3=CN=CC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H21N7O/c1-25(2)15-6-4-14(5-7-15)17-16(12-20)18(27)24-19(23-17)22-8-3-10-26-11-9-21-13-26/h4-7,9,13H,3,8,10-11H2,1-2H3,(H-,22,23,24,27)/p+1
InChIKeyBCJOUNKAZGHUFE-UHFFFAOYSA-O
XLogP1.30
TPSA100.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-((4-Hydroxypyrimidin-2-yl)amino)benzonitrile
CID 10751010
4-(Diethylamino)benzaldehyde (4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)hydrazone
CID 135470841
4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzonitrile
CID 135554970
8-methyl-2-[(4-methylphenyl)amino]-4-phenyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 666579
4-[4-(Dimethylamino)phenyl]-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 53230974
1-(2-(4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)ethyl)-3-(3-fluoro-4-methylphenyl)urea
CID 71795202
4-(4-fluorophenyl)-6-hydroxy-2-[3-(4H-imidazol-3-yl)propylamino]pyrimidine-5-carbonitrile
CID 135434868
4-Hydroxy-2-(4-phenylpiperazin-1-yl)-6-(p-tolyl)pyrimidine-5-carbonitrile
CID 135434880
4-hydroxy-2-[3-(4H-imidazol-3-yl)propylamino]-6-(p-tolyl)pyrimidine-5-carbonitrile
CID 135434884
2-(Butylamino)-4-(4-dimethylaminophenyl)-6-hydroxy-pyrimidine-5-carbonitrile
CID 135434918
2-(Cyclohexylamino)-4-(4-dimethylaminophenyl)-6-hydroxy-pyrimidine-5-carbonitrile
CID 135434919
2-(Cycloheptylamino)-4-(4-dimethylaminophenyl)-6-hydroxy-pyrimidine-5-carbonitrile
CID 135434920

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434930) is 4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile is CN(C)c1ccc(-c2nc(NCCC[N+]3=CN=CC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is BCJOUNKAZGHUFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N7O/c1-25(2)15-6-4-14(5-7-15)17-16(12-20)18(27)24-19(23-17)22-8-3-10-26-11-9-21-13-26/h4-7,9,13H,3,8,10-11H2,1-2H3,(H-,22,23,24,27)/p+1.
What are the key properties of 4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 364.43 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).