1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

C12H16N4O2 — CID 113225186

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCN1CCC(Cn2cc(C#N)c(=O)[nH]c2=O)C1
InChIInChI=1S/C12H16N4O2/c1-2-15-4-3-9(6-15)7-16-8-10(5-13)11(17)14-12(16)18/h8-9H,2-4,6-7H2,1H3,(H,14,17,18)
InChIKeyYNNGBMVRNDXMHN-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.25
Rot. Bonds3

About 1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 113225186) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID113225186
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCN1CCC(Cn2cc(C#N)c(=O)[nH]c2=O)C1
InChIInChI=1S/C12H16N4O2/c1-2-15-4-3-9(6-15)7-16-8-10(5-13)11(17)14-12(16)18/h8-9H,2-4,6-7H2,1H3,(H,14,17,18)
InChIKeyYNNGBMVRNDXMHN-UHFFFAOYSA-N
XLogP-0.25
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 113225186) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is CCN1CCC(Cn2cc(C#N)c(=O)[nH]c2=O)C1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is YNNGBMVRNDXMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-15-4-3-9(6-15)7-16-8-10(5-13)11(17)14-12(16)18/h8-9H,2-4,6-7H2,1H3,(H,14,17,18).
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 113225186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).