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

C13H22N2O2 — CID 103240426

IUPAC2-ethyl-4-heptoxy-1H-pyrimidin-6-one
SMILESCCCCCCCOc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C13H22N2O2/c1-3-5-6-7-8-9-17-13-10-12(16)14-11(4-2)15-13/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyQOKMXHVMWKSPRO-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.68
Rot. Bonds8

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

2-ethyl-4-heptoxy-1H-pyrimidin-6-one (PubChem CID 103240426) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-ethyl-4-heptoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-heptoxy-1H-pyrimidin-6-one
PubChem CID103240426
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-ethyl-4-heptoxy-1H-pyrimidin-6-one
SMILESCCCCCCCOc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C13H22N2O2/c1-3-5-6-7-8-9-17-13-10-12(16)14-11(4-2)15-13/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyQOKMXHVMWKSPRO-UHFFFAOYSA-N
XLogP2.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.68
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-tert-butyl-4-ethoxy-1H-pyrimidin-6-one
CID 14279697
2-Ethyl-6-propoxypyrimidin-4(1H)-one
CID 45117356
6-Propoxy-2-propylpyrimidin-4(1H)-one
CID 45117371
2-Isopropyl-6-propoxypyrimidin-4(1H)-one
CID 45117379
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
4-heptoxy-2-methyl-1H-pyrimidin-6-one
CID 103240425
4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one
CID 103240429
4-(2-butoxyethoxy)-2-ethyl-1H-pyrimidin-6-one
CID 103240435
2-cyclopropyl-4-(2-ethylhexoxy)-1H-pyrimidin-6-one
CID 103240461

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-heptoxy-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-heptoxy-1H-pyrimidin-6-one (CID 103240426) is 2-ethyl-4-heptoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-heptoxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-heptoxy-1H-pyrimidin-6-one is CCCCCCCOc1cc(=O)[nH]c(CC)n1.
What is the InChIKey of 2-ethyl-4-heptoxy-1H-pyrimidin-6-one?
The InChIKey is QOKMXHVMWKSPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-5-6-7-8-9-17-13-10-12(16)14-11(4-2)15-13/h10H,3-9H2,1-2H3,(H,14,15,16).
What are the key properties of 2-ethyl-4-heptoxy-1H-pyrimidin-6-one?
2-ethyl-4-heptoxy-1H-pyrimidin-6-one has a molecular weight of 238.33 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-heptoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103240426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).