1-butan-2-ylpyrimidine-2,4-dione

C8H12N2O2 — CID 53411755

IUPAC1-butan-2-ylpyrimidine-2,4-dione
SMILESCCC(C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H12N2O2/c1-3-6(2)10-5-4-7(11)9-8(10)12/h4-6H,3H2,1-2H3,(H,9,11,12)
InChIKeyFWKJNDNRYKQWKQ-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.51
Rot. Bonds2

About 1-butan-2-ylpyrimidine-2,4-dione

1-butan-2-ylpyrimidine-2,4-dione (PubChem CID 53411755) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-butan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butan-2-ylpyrimidine-2,4-dione
PubChem CID53411755
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-butan-2-ylpyrimidine-2,4-dione
SMILESCCC(C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H12N2O2/c1-3-6(2)10-5-4-7(11)9-8(10)12/h4-6H,3H2,1-2H3,(H,9,11,12)
InChIKeyFWKJNDNRYKQWKQ-UHFFFAOYSA-N
XLogP0.51
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-butan-2-ylpyrimidine-2,4-dione (CID 53411755) is 1-butan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-butan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-butan-2-ylpyrimidine-2,4-dione is CCC(C)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-butan-2-ylpyrimidine-2,4-dione?
The InChIKey is FWKJNDNRYKQWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-6(2)10-5-4-7(11)9-8(10)12/h4-6H,3H2,1-2H3,(H,9,11,12).
What are the key properties of 1-butan-2-ylpyrimidine-2,4-dione?
1-butan-2-ylpyrimidine-2,4-dione has a molecular weight of 168.20 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 53411755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).