4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one

C13H22N2O2 — CID 103240500

IUPAC4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCCCCCOc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H22N2O2/c1-4-5-6-7-8-17-12-9-11(16)14-13(15-12)10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyZDQAUAZLARSCPP-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.85
Rot. Bonds7

About 4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one

4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 103240500) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID103240500
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCCCCCOc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H22N2O2/c1-4-5-6-7-8-17-12-9-11(16)14-13(15-12)10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyZDQAUAZLARSCPP-UHFFFAOYSA-N
XLogP2.85
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.85
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-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240554
4-(2,2-difluoroethoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103241909
2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 113792803
2-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 113792805
2-Cyclopropyl-6-ethoxypyrimidin-4(1H)-one
CID 12945284
2-tert-butyl-4-ethoxy-1H-pyrimidin-6-one
CID 14279697
6-Methoxy-2-(propan-2-yl)pyrimidin-4(3H)-one
CID 23338958
4-(2,2-dimethylpropoxy)-2-methyl-1H-pyrimidin-6-one
CID 166803033
2-cyclopropyl-4-propoxy-1H-pyrimidin-6-one
CID 12945288
2-Ethyl-6-propoxypyrimidin-4(1H)-one
CID 45117356
6-Isopropoxy-2-isopropylpyrimidin-4(1H)-one
CID 45117357

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one (CID 103240500) is 4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one is CCCCCCOc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is ZDQAUAZLARSCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-5-6-7-8-17-12-9-11(16)14-13(15-12)10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15,16).
What are the key properties of 4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one?
4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 238.33 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 103240500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).