1-pent-4-ynoylpyrimidine-2,4-dione

C9H8N2O3 — CID 100999366

IUPAC1-pent-4-ynoylpyrimidine-2,4-dione
SMILESC#CCCC(=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H8N2O3/c1-2-3-4-8(13)11-6-5-7(12)10-9(11)14/h1,5-6H,3-4H2,(H,10,12,14)
InChIKeySXBKRXAUBWYOKP-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.41
Rot. Bonds2

About 1-pent-4-ynoylpyrimidine-2,4-dione

1-pent-4-ynoylpyrimidine-2,4-dione (PubChem CID 100999366) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 1-pent-4-ynoylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-pent-4-ynoylpyrimidine-2,4-dione
PubChem CID100999366
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name1-pent-4-ynoylpyrimidine-2,4-dione
SMILESC#CCCC(=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H8N2O3/c1-2-3-4-8(13)11-6-5-7(12)10-9(11)14/h1,5-6H,3-4H2,(H,10,12,14)
InChIKeySXBKRXAUBWYOKP-UHFFFAOYSA-N
XLogP-0.41
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pent-4-ynoylpyrimidine-2,4-dione?
The IUPAC name of 1-pent-4-ynoylpyrimidine-2,4-dione (CID 100999366) is 1-pent-4-ynoylpyrimidine-2,4-dione.
What is the SMILES notation for 1-pent-4-ynoylpyrimidine-2,4-dione?
The canonical SMILES for 1-pent-4-ynoylpyrimidine-2,4-dione is C#CCCC(=O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-pent-4-ynoylpyrimidine-2,4-dione?
The InChIKey is SXBKRXAUBWYOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-2-3-4-8(13)11-6-5-7(12)10-9(11)14/h1,5-6H,3-4H2,(H,10,12,14).
What are the key properties of 1-pent-4-ynoylpyrimidine-2,4-dione?
1-pent-4-ynoylpyrimidine-2,4-dione has a molecular weight of 192.17 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-ynoylpyrimidine-2,4-dione is sourced from PubChem (CID 100999366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).