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

C9H14N2O3 — CID 103240832

IUPAC4-butoxy-5-methoxy-1H-pyrimidin-6-one
SMILESCCCCOc1nc[nH]c(=O)c1OC
InChIInChI=1S/C9H14N2O3/c1-3-4-5-14-9-7(13-2)8(12)10-6-11-9/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyIGUHIHCOFMUUBE-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.96
Rot. Bonds5

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

4-butoxy-5-methoxy-1H-pyrimidin-6-one (PubChem CID 103240832) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-butoxy-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butoxy-5-methoxy-1H-pyrimidin-6-one
PubChem CID103240832
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name4-butoxy-5-methoxy-1H-pyrimidin-6-one
SMILESCCCCOc1nc[nH]c(=O)c1OC
InChIInChI=1S/C9H14N2O3/c1-3-4-5-14-9-7(13-2)8(12)10-6-11-9/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyIGUHIHCOFMUUBE-UHFFFAOYSA-N
XLogP0.96
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butoxy-5-methoxy-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Pyrimidinol, 5-ethoxy-
CID 3050570
6-Hydroxy-5-methoxypyrimidin-4(3H)-one
CID 14960368
5-methoxy-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240548
5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241789
4-(2,2-difluoroethoxy)-5-methoxy-1H-pyrimidin-6-one
CID 103241904
5-methoxy-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 103241914
5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241926
5-methoxy-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 113792594
6-Fluoro-5-methoxy-1,4-dihydropyrimidin-4-one
CID 171035676
5-butoxy-4-hydroxy-1H-pyrimidin-6-one
CID 69937300
5-ethoxy-4-hydroxy-1H-pyrimidin-6-one
CID 130718959
6-Amino-5-methoxypyrimidin-4(1H)-one
CID 136107868

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-butoxy-5-methoxy-1H-pyrimidin-6-one (CID 103240832) is 4-butoxy-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butoxy-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-butoxy-5-methoxy-1H-pyrimidin-6-one is CCCCOc1nc[nH]c(=O)c1OC.
What is the InChIKey of 4-butoxy-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is IGUHIHCOFMUUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-4-5-14-9-7(13-2)8(12)10-6-11-9/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 4-butoxy-5-methoxy-1H-pyrimidin-6-one?
4-butoxy-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 198.22 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103240832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).