1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione

C10H16N2O3 — CID 2056159

IUPAC1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCO
InChIInChI=1S/C10H16N2O3/c1-8-7-9(14)11(2)10(15)12(8)5-3-4-6-13/h7,13H,3-6H2,1-2H3
InChIKeyBKLBFIKYDBJRAU-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.37
Rot. Bonds4

About 1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione

1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione (PubChem CID 2056159) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione
PubChem CID2056159
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCO
InChIInChI=1S/C10H16N2O3/c1-8-7-9(14)11(2)10(15)12(8)5-3-4-6-13/h7,13H,3-6H2,1-2H3
InChIKeyBKLBFIKYDBJRAU-UHFFFAOYSA-N
XLogP-0.37
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
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 1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione (CID 2056159) is 1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCCO.
What is the InChIKey of 1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione?
The InChIKey is BKLBFIKYDBJRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-8-7-9(14)11(2)10(15)12(8)5-3-4-6-13/h7,13H,3-6H2,1-2H3.
What are the key properties of 1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione?
1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione has a molecular weight of 212.25 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-3,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2056159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).