4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile

C11H16N4O2 — CID 55238426

IUPAC4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile
SMILESCCCn1cc(N)c(=O)n(CCCC#N)c1=O
InChIInChI=1S/C11H16N4O2/c1-2-6-14-8-9(13)10(16)15(11(14)17)7-4-3-5-12/h8H,2-4,6-7,13H2,1H3
InChIKeyOEQZGMGGZQFYHP-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.31
Rot. Bonds5

About 4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile

4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile (PubChem CID 55238426) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile
PubChem CID55238426
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile
SMILESCCCn1cc(N)c(=O)n(CCCC#N)c1=O
InChIInChI=1S/C11H16N4O2/c1-2-6-14-8-9(13)10(16)15(11(14)17)7-4-3-5-12/h8H,2-4,6-7,13H2,1H3
InChIKeyOEQZGMGGZQFYHP-UHFFFAOYSA-N
XLogP0.31
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile (CID 55238426) is 4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile is CCCn1cc(N)c(=O)n(CCCC#N)c1=O.
What is the InChIKey of 4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile?
The InChIKey is OEQZGMGGZQFYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-2-6-14-8-9(13)10(16)15(11(14)17)7-4-3-5-12/h8H,2-4,6-7,13H2,1H3.
What are the key properties of 4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile?
4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile has a molecular weight of 236.27 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 55238426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).