2-(1-methoxybutyl)-1H-pyrimidin-6-one

C9H14N2O2 — CID 116705566

IUPAC2-(1-methoxybutyl)-1H-pyrimidin-6-one
SMILESCCCC(OC)c1nccc(=O)[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-4-7(13-2)9-10-6-5-8(12)11-9/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyPUTQLDHGQKBMSM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.26
Rot. Bonds4

About 2-(1-methoxybutyl)-1H-pyrimidin-6-one

2-(1-methoxybutyl)-1H-pyrimidin-6-one (PubChem CID 116705566) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(1-methoxybutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-methoxybutyl)-1H-pyrimidin-6-one
PubChem CID116705566
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-(1-methoxybutyl)-1H-pyrimidin-6-one
SMILESCCCC(OC)c1nccc(=O)[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-4-7(13-2)9-10-6-5-8(12)11-9/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyPUTQLDHGQKBMSM-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-2-(1-Butyryloxy-ethyl)-3H-pyrimidin-4-one
CID 10910803
2-(1-hydroxyethyl)pyrimidin-4(3H)-one
CID 11018949
(R)-2-(1-Acetoxy-ethyl)-3H-pyrimidin-4-one
CID 11105982
2-(Methoxymethyl)pyrimidin-4(1H)-one
CID 14306129
2-(1-methoxyethyl)-1H-pyrimidin-6-one
CID 20689207
1-(6-oxo-1H-pyrimidin-2-yl)ethyl acetate
CID 22328641
1-(6-oxo-1H-pyrimidin-2-yl)ethyl butanoate
CID 22328645
(R)-2-(1-Hydroxyethyl)pyrimidin-4(1H)-one
CID 45080107
(S)-2-(1-Hydroxyethyl)pyrimidin-4(1H)-one
CID 45080108
1-(s)-(4-Hydroxy-pyrimidin-2-yl)-ethyl butyrate
CID 54317907
2-(Oxolan-2-yl)pyrimidin-4-ol
CID 65331461
2-(Ethoxymethyl)pyrimidin-4-ol
CID 65667549

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-methoxybutyl)-1H-pyrimidin-6-one (CID 116705566) is 2-(1-methoxybutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-methoxybutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-methoxybutyl)-1H-pyrimidin-6-one is CCCC(OC)c1nccc(=O)[nH]1.
What is the InChIKey of 2-(1-methoxybutyl)-1H-pyrimidin-6-one?
The InChIKey is PUTQLDHGQKBMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-7(13-2)9-10-6-5-8(12)11-9/h5-7H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 2-(1-methoxybutyl)-1H-pyrimidin-6-one?
2-(1-methoxybutyl)-1H-pyrimidin-6-one has a molecular weight of 182.22 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 116705566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).