2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C11H15N3O2 — CID 116734527

IUPAC2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCC(OCC)c1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C11H15N3O2/c1-3-5-9(16-4-2)10-13-7-8(6-12)11(15)14-10/h7,9H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyPFEKTWJXLOPJNQ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.52
Rot. Bonds5

About 2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 116734527) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID116734527
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCC(OCC)c1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C11H15N3O2/c1-3-5-9(16-4-2)10-13-7-8(6-12)11(15)14-10/h7,9H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyPFEKTWJXLOPJNQ-UHFFFAOYSA-N
XLogP1.52
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189744
6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carbonitrile
CID 104189747
2-(1-ethoxyethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189748
2-(ethoxymethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189750
2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189773
2-(4-methylmorpholin-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189780
2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189786
6-oxo-2-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carbonitrile
CID 104189800
2-(4-ethylmorpholin-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189809
6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carbonitrile
CID 104189810
2-(2-methoxypropan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189840
2-(1-methoxyethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189894

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 116734527) is 2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCCC(OCC)c1ncc(C#N)c(=O)[nH]1.
What is the InChIKey of 2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PFEKTWJXLOPJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-3-5-9(16-4-2)10-13-7-8(6-12)11(15)14-10/h7,9H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 221.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 116734527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).