5-(butoxymethyl)-1H-pyrimidine-2,4-dione

C9H14N2O3 — CID 3116145

IUPAC5-(butoxymethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCOCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-2-3-4-14-6-7-5-10-9(13)11-8(7)12/h5H,2-4,6H2,1H3,(H2,10,11,12,13)
InChIKeyKGGMTDIKJACHMG-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.38
Rot. Bonds5

About 5-(butoxymethyl)-1H-pyrimidine-2,4-dione

5-(butoxymethyl)-1H-pyrimidine-2,4-dione (PubChem CID 3116145) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-(butoxymethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(butoxymethyl)-1H-pyrimidine-2,4-dione
PubChem CID3116145
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name5-(butoxymethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCOCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-2-3-4-14-6-7-5-10-9(13)11-8(7)12/h5H,2-4,6H2,1H3,(H2,10,11,12,13)
InChIKeyKGGMTDIKJACHMG-UHFFFAOYSA-N
XLogP0.38
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(butoxymethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(butoxymethyl)-1H-pyrimidine-2,4-dione (CID 3116145) is 5-(butoxymethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(butoxymethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(butoxymethyl)-1H-pyrimidine-2,4-dione is CCCCOCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(butoxymethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is KGGMTDIKJACHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-3-4-14-6-7-5-10-9(13)11-8(7)12/h5H,2-4,6H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-(butoxymethyl)-1H-pyrimidine-2,4-dione?
5-(butoxymethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 198.22 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3116145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).