5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile

C11H15N3O — CID 55237040

IUPAC5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile
SMILESCc1cc(=O)n(CCCCC#N)c(C)n1
InChIInChI=1S/C11H15N3O/c1-9-8-11(15)14(10(2)13-9)7-5-3-4-6-12/h8H,3-5,7H2,1-2H3
InChIKeyLIOBFWGMKRTRJE-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.55
Rot. Bonds4

About 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile

5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile (PubChem CID 55237040) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile
PubChem CID55237040
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile
SMILESCc1cc(=O)n(CCCCC#N)c(C)n1
InChIInChI=1S/C11H15N3O/c1-9-8-11(15)14(10(2)13-9)7-5-3-4-6-12/h8H,3-5,7H2,1-2H3
InChIKeyLIOBFWGMKRTRJE-UHFFFAOYSA-N
XLogP1.55
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile?
The IUPAC name of 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile (CID 55237040) is 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile?
The canonical SMILES for 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile is Cc1cc(=O)n(CCCCC#N)c(C)n1.
What is the InChIKey of 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile?
The InChIKey is LIOBFWGMKRTRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-9-8-11(15)14(10(2)13-9)7-5-3-4-6-12/h8H,3-5,7H2,1-2H3.
What are the key properties of 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile?
5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile has a molecular weight of 205.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethyl-6-oxopyrimidin-1-yl)pentanenitrile is sourced from PubChem (CID 55237040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).