5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one

C13H20N2O2 — CID 141208975

IUPAC5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one
SMILESCCCc1ncc(CC2CCCCO2)c(=O)[nH]1
InChIInChI=1S/C13H20N2O2/c1-2-5-12-14-9-10(13(16)15-12)8-11-6-3-4-7-17-11/h9,11H,2-8H2,1H3,(H,14,15,16)
InChIKeyLPDHJBBWVDCXGD-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.83
Rot. Bonds4

About 5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one

5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one (PubChem CID 141208975) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one
PubChem CID141208975
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one
SMILESCCCc1ncc(CC2CCCCO2)c(=O)[nH]1
InChIInChI=1S/C13H20N2O2/c1-2-5-12-14-9-10(13(16)15-12)8-11-6-3-4-7-17-11/h9,11H,2-8H2,1H3,(H,14,15,16)
InChIKeyLPDHJBBWVDCXGD-UHFFFAOYSA-N
XLogP1.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-5-(oxan-2-ylmethyl)-2-propylpyrimidin-4-one
CID 68995428
6-methyl-2-propyl-5-(tetrahydro-2H-pyran-2-ylmethyl)pyrimidin-4(3H)-one
CID 136026735
4-amino-2-(oxan-2-ylmethyl)-5-propyl-1H-pyrimidin-6-one
CID 136730166

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one (CID 141208975) is 5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one is CCCc1ncc(CC2CCCCO2)c(=O)[nH]1.
What is the InChIKey of 5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one?
The InChIKey is LPDHJBBWVDCXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-5-12-14-9-10(13(16)15-12)8-11-6-3-4-7-17-11/h9,11H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one?
5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one has a molecular weight of 236.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-2-ylmethyl)-2-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 141208975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).