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

C12H20N2O2 — CID 103240425

IUPAC4-heptoxy-2-methyl-1H-pyrimidin-6-one
SMILESCCCCCCCOc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C12H20N2O2/c1-3-4-5-6-7-8-16-12-9-11(15)13-10(2)14-12/h9H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyWUCBKUGBBMFDCK-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.43
Rot. Bonds7

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

4-heptoxy-2-methyl-1H-pyrimidin-6-one (PubChem CID 103240425) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-heptoxy-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-heptoxy-2-methyl-1H-pyrimidin-6-one
PubChem CID103240425
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-heptoxy-2-methyl-1H-pyrimidin-6-one
SMILESCCCCCCCOc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C12H20N2O2/c1-3-4-5-6-7-8-16-12-9-11(15)13-10(2)14-12/h9H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyWUCBKUGBBMFDCK-UHFFFAOYSA-N
XLogP2.43
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.43
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

4(1H)-Pyrimidinone, 6-ethoxy-2-methyl-
CID 550166
4-(2,2-dimethylpropoxy)-2-methyl-1H-pyrimidin-6-one
CID 166803033
2-Methyl-6-propoxypyrimidin-4(1H)-one
CID 45117351
2-cyclopropyl-4-octan-2-yloxy-1H-pyrimidin-6-one
CID 103240412
2-ethyl-4-octan-2-yloxy-1H-pyrimidin-6-one
CID 103240415
4-octan-2-yloxy-2-propan-2-yl-1H-pyrimidin-6-one
CID 103240418
2-ethyl-4-heptoxy-1H-pyrimidin-6-one
CID 103240426
4-heptoxy-1H-pyrimidin-6-one
CID 103240427
4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one
CID 103240429
4-(2-butoxyethoxy)-2-methyl-1H-pyrimidin-6-one
CID 103240434
2-ethyl-4-(2-ethylhexoxy)-1H-pyrimidin-6-one
CID 103240463
4-(2-ethylhexoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103240467

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-heptoxy-2-methyl-1H-pyrimidin-6-one (CID 103240425) is 4-heptoxy-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-heptoxy-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-heptoxy-2-methyl-1H-pyrimidin-6-one is CCCCCCCOc1cc(=O)[nH]c(C)n1.
What is the InChIKey of 4-heptoxy-2-methyl-1H-pyrimidin-6-one?
The InChIKey is WUCBKUGBBMFDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-4-5-6-7-8-16-12-9-11(15)13-10(2)14-12/h9H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 4-heptoxy-2-methyl-1H-pyrimidin-6-one?
4-heptoxy-2-methyl-1H-pyrimidin-6-one has a molecular weight of 224.30 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 103240425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).