2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile

C12H17N5O — CID 136973037

IUPAC2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile
SMILESCc1nc(N2CCN(C(C)C#N)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N5O/c1-9(8-13)16-3-5-17(6-4-16)11-7-12(18)15-10(2)14-11/h7,9H,3-6H2,1-2H3,(H,14,15,18)
InChIKeyKPYSEDCHXOBGHJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.11
Rot. Bonds2

About 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile

2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile (PubChem CID 136973037) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile
PubChem CID136973037
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile
SMILESCc1nc(N2CCN(C(C)C#N)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N5O/c1-9(8-13)16-3-5-17(6-4-16)11-7-12(18)15-10(2)14-11/h7,9H,3-6H2,1-2H3,(H,14,15,18)
InChIKeyKPYSEDCHXOBGHJ-UHFFFAOYSA-N
XLogP0.11
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile (CID 136973037) is 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile is Cc1nc(N2CCN(C(C)C#N)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile?
The InChIKey is KPYSEDCHXOBGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-9(8-13)16-3-5-17(6-4-16)11-7-12(18)15-10(2)14-11/h7,9H,3-6H2,1-2H3,(H,14,15,18).
What are the key properties of 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile?
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile has a molecular weight of 247.30 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 136973037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).