3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile

C15H16N3O2+ — CID 71651287

IUPAC3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile
SMILESCC(C)[N+]1=CC(C#N)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C15H16N3O2/c1-11(2)17-10-13(8-16)14(19)18(15(17)20)9-12-6-4-3-5-7-12/h3-7,10-11,13H,9H2,1-2H3/q+1
InChIKeyPNGSORYCEDPDML-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.78
Rot. Bonds3

About 3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile

3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile (PubChem CID 71651287) has the molecular formula C15H16N3O2+ and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile.

Molecular Properties

Compound Name3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile
PubChem CID71651287
Molecular FormulaC15H16N3O2+
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile
SMILESCC(C)[N+]1=CC(C#N)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C15H16N3O2/c1-11(2)17-10-13(8-16)14(19)18(15(17)20)9-12-6-4-3-5-7-12/h3-7,10-11,13H,9H2,1-2H3/q+1
InChIKeyPNGSORYCEDPDML-UHFFFAOYSA-N
XLogP1.78
TPSA64.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2,4-dioxoquinoline-3-carbonitrile
CID 23154036
1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
CID 102589138
(5S)-1-benzyl-5-butan-2-yl-2,4-dioxopyrrolidine-3-carbonitrile
CID 91296712
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one
CID 3619280
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
(3S)-1-benzyl-3-methyl-3,4-dihydroquinolin-2-one
CID 71351349
1-benzyl-3-methoxy-3H-indol-2-one
CID 134908410
4-[[(4R)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]benzonitrile
CID 2598097
(5S)-3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 7129188
3,5-dibenzyl-1,3-diazinane-2,4-dione
CID 136574184

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile?
The IUPAC name of 3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile (CID 71651287) is 3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile.
What is the SMILES notation for 3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile?
The canonical SMILES for 3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile is CC(C)[N+]1=CC(C#N)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile?
The InChIKey is PNGSORYCEDPDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N3O2/c1-11(2)17-10-13(8-16)14(19)18(15(17)20)9-12-6-4-3-5-7-12/h3-7,10-11,13H,9H2,1-2H3/q+1.
What are the key properties of 3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile?
3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile has a molecular weight of 270.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile is sourced from PubChem (CID 71651287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).