2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one

C12H18N2O4 — CID 114204905

IUPAC2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CO)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C12H18N2O4/c1-2-18-12(3-5-17-6-4-12)11-13-7-9(8-15)10(16)14-11/h7,15H,2-6,8H2,1H3,(H,13,14,16)
InChIKeyQKEXMWDJBRJTDD-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.30
Rot. Bonds4

About 2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one

2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one (PubChem CID 114204905) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one
PubChem CID114204905
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CO)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C12H18N2O4/c1-2-18-12(3-5-17-6-4-12)11-13-7-9(8-15)10(16)14-11/h7,15H,2-6,8H2,1H3,(H,13,14,16)
InChIKeyQKEXMWDJBRJTDD-UHFFFAOYSA-N
XLogP0.30
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 113562748
5-(aminomethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 113563476
5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114204913
5-(hydroxymethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 114204919
2-(3-ethoxypentan-3-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775145
2-(4-ethoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775149
ethyl 2-(4-ethoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 116775164
ethyl 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 116775167
5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 116782621

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one (CID 114204905) is 2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one is CCOC1(c2ncc(CO)c(=O)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one?
The InChIKey is QKEXMWDJBRJTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-18-12(3-5-17-6-4-12)11-13-7-9(8-15)10(16)14-11/h7,15H,2-6,8H2,1H3,(H,13,14,16).
What are the key properties of 2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one?
2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one has a molecular weight of 254.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114204905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).