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

C18H19N6O+ — CID 135434884

IUPAC2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(NCCC[N+]3=CN=CC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H18N6O/c1-13-3-5-14(6-4-13)16-15(11-19)17(25)23-18(22-16)21-7-2-9-24-10-8-20-12-24/h3-6,8,12H,2,7,9-10H2,1H3,(H-,21,22,23,25)/p+1
InChIKeyPWYOKQRCNPJGOA-UHFFFAOYSA-O
MW335.39 g/mol
LogP1.54
Rot. Bonds6

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

2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434884) has the molecular formula C18H19N6O+ and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434884
Molecular FormulaC18H19N6O+
Molecular Weight335.39 g/mol
Exact Mass335.16
IUPAC Name2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(NCCC[N+]3=CN=CC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H18N6O/c1-13-3-5-14(6-4-13)16-15(11-19)17(25)23-18(22-16)21-7-2-9-24-10-8-20-12-24/h3-6,8,12H,2,7,9-10H2,1H3,(H-,21,22,23,25)/p+1
InChIKeyPWYOKQRCNPJGOA-UHFFFAOYSA-O
XLogP1.54
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-Hydroxy-6-(4-isopropylphenyl)-2-piperidin-1-ylpyrimidine-5-carbonitrile
CID 135412483
4-Hydroxy-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine-5-carbonitrile
CID 135497667
2-(1-Azepanyl)-6-oxo-4-phenyl-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135448832
US10023543, Example 121
CID 118483170
US10023543, Example 13
CID 118483190
US10023543, Example 108
CID 118483194
US10023543, Example 14
CID 118483214
US10023543, Example 110
CID 118483218
2-(Cycloheptylamino)-4-hydroxy-6-(p-tolyl)pyrimidine-5-carbonitrile
CID 135434874
6-Benzyl-2-[(4-methylphenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136363016
2-(Benzylamino)-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383010
2-(Benzylamino)-6-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383015

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434884) is 2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1ccc(-c2nc(NCCC[N+]3=CN=CC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PWYOKQRCNPJGOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N6O/c1-13-3-5-14(6-4-13)16-15(11-19)17(25)23-18(22-16)21-7-2-9-24-10-8-20-12-24/h3-6,8,12H,2,7,9-10H2,1H3,(H-,21,22,23,25)/p+1.
What are the key properties of 2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 335.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).