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

C14H24N2O2 — CID 103240429

IUPAC4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCCCCCCOc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C14H24N2O2/c1-4-5-6-7-8-9-18-13-10-12(17)15-14(16-13)11(2)3/h10-11H,4-9H2,1-3H3,(H,15,16,17)
InChIKeyNDYFYTUEIZRFSF-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.24
Rot. Bonds8

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

4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 103240429) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID103240429
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCCCCCCOc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C14H24N2O2/c1-4-5-6-7-8-9-18-13-10-12(17)15-14(16-13)11(2)3/h10-11H,4-9H2,1-3H3,(H,15,16,17)
InChIKeyNDYFYTUEIZRFSF-UHFFFAOYSA-N
XLogP3.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.24
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
6-Methoxy-2-(propan-2-yl)pyrimidin-4(3H)-one
CID 23338958
2-Ethyl-6-propoxypyrimidin-4(1H)-one
CID 45117356
6-Isopropoxy-2-isopropylpyrimidin-4(1H)-one
CID 45117357
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
2-ethyl-4-heptoxy-1H-pyrimidin-6-one
CID 103240426

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one (CID 103240429) is 4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one is CCCCCCCOc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is NDYFYTUEIZRFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-5-6-7-8-9-18-13-10-12(17)15-14(16-13)11(2)3/h10-11H,4-9H2,1-3H3,(H,15,16,17).
What are the key properties of 4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one?
4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 252.36 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 103240429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).