4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile

C11H15N5O — CID 135422862

IUPAC4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile
SMILESCc1nc(C)c(N2CCN(C#N)CC2)c(=O)[nH]1
InChIInChI=1S/C11H15N5O/c1-8-10(11(17)14-9(2)13-8)16-5-3-15(7-12)4-6-16/h3-6H2,1-2H3,(H,13,14,17)
InChIKeyNKPUYTKJVMJWLO-UHFFFAOYSA-N
MW233.27 g/mol
LogP-0.01
Rot. Bonds1

About 4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile

4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile (PubChem CID 135422862) has the molecular formula C11H15N5O and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile
PubChem CID135422862
Molecular FormulaC11H15N5O
Molecular Weight233.27 g/mol
Exact Mass233.13
IUPAC Name4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile
SMILESCc1nc(C)c(N2CCN(C#N)CC2)c(=O)[nH]1
InChIInChI=1S/C11H15N5O/c1-8-10(11(17)14-9(2)13-8)16-5-3-15(7-12)4-6-16/h3-6H2,1-2H3,(H,13,14,17)
InChIKeyNKPUYTKJVMJWLO-UHFFFAOYSA-N
XLogP-0.01
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile?
The IUPAC name of 4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile (CID 135422862) is 4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile.
What is the SMILES notation for 4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile?
The canonical SMILES for 4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile is Cc1nc(C)c(N2CCN(C#N)CC2)c(=O)[nH]1.
What is the InChIKey of 4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile?
The InChIKey is NKPUYTKJVMJWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-8-10(11(17)14-9(2)13-8)16-5-3-15(7-12)4-6-16/h3-6H2,1-2H3,(H,13,14,17).
What are the key properties of 4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile?
4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile has a molecular weight of 233.27 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)piperazine-1-carbonitrile is sourced from PubChem (CID 135422862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).