4-butoxy-2-methyl-1H-pyrimidin-6-one

C9H14N2O2 — CID 103240833

IUPAC4-butoxy-2-methyl-1H-pyrimidin-6-one
SMILESCCCCOc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C9H14N2O2/c1-3-4-5-13-9-6-8(12)10-7(2)11-9/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyLBARYJZOPYTJAG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.26
Rot. Bonds4

About 4-butoxy-2-methyl-1H-pyrimidin-6-one

4-butoxy-2-methyl-1H-pyrimidin-6-one (PubChem CID 103240833) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-butoxy-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butoxy-2-methyl-1H-pyrimidin-6-one
PubChem CID103240833
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-butoxy-2-methyl-1H-pyrimidin-6-one
SMILESCCCCOc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C9H14N2O2/c1-3-4-5-13-9-6-8(12)10-7(2)11-9/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyLBARYJZOPYTJAG-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

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-4-ethoxy-6-hydroxypyrimidine
CID 12940703
2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241790
4-(cyclopropylmethoxy)-5-fluoro-2-methyl-1H-pyrimidin-6-one
CID 134556313
4-(difluoromethoxy)-2-methyl-1H-pyrimidin-6-one
CID 139637763
4-(2,2-difluoropropoxy)-2-methyl-1H-pyrimidin-6-one
CID 157879767
4(1H)-Pyrimidinone, 6-ethoxy-2-methyl-
CID 550166
2-methyl-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240403
2-ethyl-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240404
2-methyl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240549
2-ethyl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240550
2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240554
2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241791

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-butoxy-2-methyl-1H-pyrimidin-6-one (CID 103240833) is 4-butoxy-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butoxy-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-butoxy-2-methyl-1H-pyrimidin-6-one is CCCCOc1cc(=O)[nH]c(C)n1.
What is the InChIKey of 4-butoxy-2-methyl-1H-pyrimidin-6-one?
The InChIKey is LBARYJZOPYTJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-13-9-6-8(12)10-7(2)11-9/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 4-butoxy-2-methyl-1H-pyrimidin-6-one?
4-butoxy-2-methyl-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 4-butoxy-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 103240833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).