5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one

C13H22N2O2 — CID 136963664

IUPAC5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(C(CC)(CC)OC)[nH]c1=O
InChIInChI=1S/C13H22N2O2/c1-6-10-9(4)14-12(15-11(10)16)13(7-2,8-3)17-5/h6-8H2,1-5H3,(H,14,15,16)
InChIKeyXZVIMJAQWIQSPS-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.30
Rot. Bonds5

About 5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one

5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 136963664) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID136963664
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(C(CC)(CC)OC)[nH]c1=O
InChIInChI=1S/C13H22N2O2/c1-6-10-9(4)14-12(15-11(10)16)13(7-2,8-3)17-5/h6-8H2,1-5H3,(H,14,15,16)
InChIKeyXZVIMJAQWIQSPS-UHFFFAOYSA-N
XLogP2.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one (CID 136963664) is 5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(C(CC)(CC)OC)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XZVIMJAQWIQSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-6-10-9(4)14-12(15-11(10)16)13(7-2,8-3)17-5/h6-8H2,1-5H3,(H,14,15,16).
What are the key properties of 5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one?
5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 238.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-methoxypentan-3-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136963664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).