4-butyl-5-methoxy-1H-pyrimidin-6-one

C9H14N2O2 — CID 136805678

IUPAC4-butyl-5-methoxy-1H-pyrimidin-6-one
SMILESCCCCc1nc[nH]c(=O)c1OC
InChIInChI=1S/C9H14N2O2/c1-3-4-5-7-8(13-2)9(12)11-6-10-7/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyBYGUYURMWGHTHZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.12
Rot. Bonds4

About 4-butyl-5-methoxy-1H-pyrimidin-6-one

4-butyl-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136805678) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-butyl-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butyl-5-methoxy-1H-pyrimidin-6-one
PubChem CID136805678
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-butyl-5-methoxy-1H-pyrimidin-6-one
SMILESCCCCc1nc[nH]c(=O)c1OC
InChIInChI=1S/C9H14N2O2/c1-3-4-5-7-8(13-2)9(12)11-6-10-7/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyBYGUYURMWGHTHZ-UHFFFAOYSA-N
XLogP1.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-butyl-5-methoxy-1H-pyrimidin-6-one (CID 136805678) is 4-butyl-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butyl-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-butyl-5-methoxy-1H-pyrimidin-6-one is CCCCc1nc[nH]c(=O)c1OC.
What is the InChIKey of 4-butyl-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is BYGUYURMWGHTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-7-8(13-2)9(12)11-6-10-7/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 4-butyl-5-methoxy-1H-pyrimidin-6-one?
4-butyl-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 182.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136805678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).