5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile

C12H17N3O2 — CID 63800672

IUPAC5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile
SMILESCCCn1ccc(=O)n(CCCCC#N)c1=O
InChIInChI=1S/C12H17N3O2/c1-2-8-14-10-6-11(16)15(12(14)17)9-5-3-4-7-13/h6,10H,2-5,8-9H2,1H3
InChIKeyRCZVUPDARHCWSI-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.11
Rot. Bonds6

About 5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile

5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile (PubChem CID 63800672) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile
PubChem CID63800672
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile
SMILESCCCn1ccc(=O)n(CCCCC#N)c1=O
InChIInChI=1S/C12H17N3O2/c1-2-8-14-10-6-11(16)15(12(14)17)9-5-3-4-7-13/h6,10H,2-5,8-9H2,1H3
InChIKeyRCZVUPDARHCWSI-UHFFFAOYSA-N
XLogP1.11
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile?
The IUPAC name of 5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile (CID 63800672) is 5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile?
The canonical SMILES for 5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile is CCCn1ccc(=O)n(CCCCC#N)c1=O.
What is the InChIKey of 5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile?
The InChIKey is RCZVUPDARHCWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-8-14-10-6-11(16)15(12(14)17)9-5-3-4-7-13/h6,10H,2-5,8-9H2,1H3.
What are the key properties of 5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile?
5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile has a molecular weight of 235.29 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile is sourced from PubChem (CID 63800672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).