2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile

C20H24N4O — CID 135463199

IUPAC2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1CCN(c2nc(-c3ccc(C(C)C)cc3)c(C#N)c(=O)[nH]2)CC1
InChIInChI=1S/C20H24N4O/c1-13(2)15-4-6-16(7-5-15)18-17(12-21)19(25)23-20(22-18)24-10-8-14(3)9-11-24/h4-7,13-14H,8-11H2,1-3H3,(H,22,23,25)
InChIKeyNZQTVUCKTPYXIN-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.67
Rot. Bonds3

About 2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile

2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135463199) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID135463199
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1CCN(c2nc(-c3ccc(C(C)C)cc3)c(C#N)c(=O)[nH]2)CC1
InChIInChI=1S/C20H24N4O/c1-13(2)15-4-6-16(7-5-15)18-17(12-21)19(25)23-20(22-18)24-10-8-14(3)9-11-24/h4-7,13-14H,8-11H2,1-3H3,(H,22,23,25)
InChIKeyNZQTVUCKTPYXIN-UHFFFAOYSA-N
XLogP3.67
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile (CID 135463199) is 2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile is CC1CCN(c2nc(-c3ccc(C(C)C)cc3)c(C#N)c(=O)[nH]2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is NZQTVUCKTPYXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-13(2)15-4-6-16(7-5-15)18-17(12-21)19(25)23-20(22-18)24-10-8-14(3)9-11-24/h4-7,13-14H,8-11H2,1-3H3,(H,22,23,25).
What are the key properties of 2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 336.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135463199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).