2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C11H13N3O2 — CID 116734524

IUPAC2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOC(c1ncc(C#N)c(=O)[nH]1)C1CC1
InChIInChI=1S/C11H13N3O2/c1-2-16-9(7-3-4-7)10-13-6-8(5-12)11(15)14-10/h6-7,9H,2-4H2,1H3,(H,13,14,15)
InChIKeyPUQYOKAWSOHOBH-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.13
Rot. Bonds4

About 2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 116734524) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID116734524
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOC(c1ncc(C#N)c(=O)[nH]1)C1CC1
InChIInChI=1S/C11H13N3O2/c1-2-16-9(7-3-4-7)10-13-6-8(5-12)11(15)14-10/h6-7,9H,2-4H2,1H3,(H,13,14,15)
InChIKeyPUQYOKAWSOHOBH-UHFFFAOYSA-N
XLogP1.13
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carbonitrile
CID 104189810
2-(1-methoxyethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189894
2-[cyclopropyl(ethoxy)methyl]-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114206254
2-[cyclopropyl(methoxy)methyl]-5-(propylaminomethyl)-1H-pyrimidin-6-one
CID 114206278
2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidin-6-one
CID 116705561
2-[cyclopropyl(methoxy)methyl]-1H-pyrimidin-6-one
CID 116705569
5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidin-6-one
CID 116705906
5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidin-6-one
CID 116705914
2-[cyclopropyl(ethoxy)methyl]-5-iodo-1H-pyrimidin-6-one
CID 116705918

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 116734524) is 2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CCOC(c1ncc(C#N)c(=O)[nH]1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PUQYOKAWSOHOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-16-9(7-3-4-7)10-13-6-8(5-12)11(15)14-10/h6-7,9H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 219.24 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 116734524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).