4-butoxy-1H-pyrimidin-6-one

C8H12N2O2 — CID 103240838

IUPAC4-butoxy-1H-pyrimidin-6-one
SMILESCCCCOc1cc(=O)[nH]cn1
InChIInChI=1S/C8H12N2O2/c1-2-3-4-12-8-5-7(11)9-6-10-8/h5-6H,2-4H2,1H3,(H,9,10,11)
InChIKeyLZVMZOIHFOQMTB-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.95
Rot. Bonds4

About 4-butoxy-1H-pyrimidin-6-one

4-butoxy-1H-pyrimidin-6-one (PubChem CID 103240838) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-butoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butoxy-1H-pyrimidin-6-one
PubChem CID103240838
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name4-butoxy-1H-pyrimidin-6-one
SMILESCCCCOc1cc(=O)[nH]cn1
InChIInChI=1S/C8H12N2O2/c1-2-3-4-12-8-5-7(11)9-6-10-8/h5-6H,2-4H2,1H3,(H,9,10,11)
InChIKeyLZVMZOIHFOQMTB-UHFFFAOYSA-N
XLogP0.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-4-1H-pyrimidinone
CID 3770663
4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240406
4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240553
4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241792
4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrimidin-6-one
CID 146231679
4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one
CID 146231682
4-(2,2,3,3-tetrafluorobutoxy)-1H-pyrimidin-6-one
CID 157794543
4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one
CID 159056896
4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 103241907
4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 103241918
4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241930
2-Methoxy-4-ethoxy-6-hydroxypyrimidine
CID 12258859

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-butoxy-1H-pyrimidin-6-one (CID 103240838) is 4-butoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-butoxy-1H-pyrimidin-6-one is CCCCOc1cc(=O)[nH]cn1.
What is the InChIKey of 4-butoxy-1H-pyrimidin-6-one?
The InChIKey is LZVMZOIHFOQMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-3-4-12-8-5-7(11)9-6-10-8/h5-6H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 4-butoxy-1H-pyrimidin-6-one?
4-butoxy-1H-pyrimidin-6-one has a molecular weight of 168.20 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103240838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).