6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile

C18H20N4O2 — CID 135476887

IUPAC4-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)OC
InChIInChI=1S/C18H20N4O2/c1-12-7-9-22(10-8-12)18-20-16(15(11-19)17(23)21-18)13-3-5-14(24-2)6-4-13/h3-6,12H,7-10H2,1-2H3,(H,20,21,23)
InChIKeyMARUODJKUDGCJJ-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.10
Rot. Bonds3

About 6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile

6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile (PubChem CID 135476887) has the molecular formula C18H20N4O2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
PubChem CID135476887
Molecular FormulaC18H20N4O2
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name4-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)OC
InChIInChI=1S/C18H20N4O2/c1-12-7-9-22(10-8-12)18-20-16(15(11-19)17(23)21-18)13-3-5-14(24-2)6-4-13/h3-6,12H,7-10H2,1-2H3,(H,20,21,23)
InChIKeyMARUODJKUDGCJJ-UHFFFAOYSA-N
XLogP2.10
TPSA77.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity600

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pulrodemstat
CID 118483201
US10023543, Example 2
CID 118483199
US10023543, Example 5
CID 118490179
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 135981189
2-amino-4-[3-cyano-4-(2-methylpropoxy)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136245104
4-Hydroxy-6-(4-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile
CID 135501757
4-Hydroxy-6-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carbonitrile
CID 135448857
2-Amino-6-(4-methoxyphenyl)pyrimidin-4-ol
CID 135648979
4-Hydroxy-6-(4-methoxyphenyl)-2-morpholino-pyrimidine-5-carbonitrile
CID 135434911
4-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-2-piperidino-5-pyrimidinecarbonitrile
CID 135468324
Ign 2098
CID 135483992
5,6-Dimethyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidine-2,4-dione
CID 118713502

Frequently Asked Questions

What is the IUPAC name of 6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile (CID 135476887) is 4-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile is CC1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)OC.
What is the InChIKey of 6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile?
The InChIKey is MARUODJKUDGCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-7-9-22(10-8-12)18-20-16(15(11-19)17(23)21-18)13-3-5-14(24-2)6-4-13/h3-6,12H,7-10H2,1-2H3,(H,20,21,23).
What are the key properties of 6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile?
6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile has a molecular weight of 324.40 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 135476887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).