4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one

C12H18N2O4 — CID 106825902

IUPAC4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CCC(CO)CC2)nc[nH]c1=O
InChIInChI=1S/C12H18N2O4/c1-17-10-11(16)13-7-14-12(10)18-9-4-2-8(6-15)3-5-9/h7-9,15H,2-6H2,1H3,(H,13,14,16)
InChIKeyLJOUTOHFBIIMIY-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.71
Rot. Bonds4

About 4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one

4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one (PubChem CID 106825902) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one
PubChem CID106825902
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CCC(CO)CC2)nc[nH]c1=O
InChIInChI=1S/C12H18N2O4/c1-17-10-11(16)13-7-14-12(10)18-9-4-2-8(6-15)3-5-9/h7-9,15H,2-6H2,1H3,(H,13,14,16)
InChIKeyLJOUTOHFBIIMIY-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one (CID 106825902) is 4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one is COc1c(OC2CCC(CO)CC2)nc[nH]c1=O.
What is the InChIKey of 4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is LJOUTOHFBIIMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-17-10-11(16)13-7-14-12(10)18-9-4-2-8(6-15)3-5-9/h7-9,15H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one?
4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 254.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 106825902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).