5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one

C11H18N2O4 — CID 106669386

IUPAC5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
SMILESCOc1c(OCCC(C)(C)OC)nc[nH]c1=O
InChIInChI=1S/C11H18N2O4/c1-11(2,16-4)5-6-17-10-8(15-3)9(14)12-7-13-10/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyIWHKEEAVUJURME-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.97
Rot. Bonds6

About 5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one

5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one (PubChem CID 106669386) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
PubChem CID106669386
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
SMILESCOc1c(OCCC(C)(C)OC)nc[nH]c1=O
InChIInChI=1S/C11H18N2O4/c1-11(2,16-4)5-6-17-10-8(15-3)9(14)12-7-13-10/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyIWHKEEAVUJURME-UHFFFAOYSA-N
XLogP0.97
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one (CID 106669386) is 5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one is COc1c(OCCC(C)(C)OC)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
The InChIKey is IWHKEEAVUJURME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-11(2,16-4)5-6-17-10-8(15-3)9(14)12-7-13-10/h7H,5-6H2,1-4H3,(H,12,13,14).
What are the key properties of 5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one has a molecular weight of 242.27 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 106669386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).