2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one

C13H21N3O2 — CID 55235685

IUPAC2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
SMILESCc1cc(=O)n(CCNCC2CCCO2)c(C)n1
InChIInChI=1S/C13H21N3O2/c1-10-8-13(17)16(11(2)15-10)6-5-14-9-12-4-3-7-18-12/h8,12,14H,3-7,9H2,1-2H3
InChIKeyJWVRXKYOHDXAJP-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.63
Rot. Bonds5

About 2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one

2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one (PubChem CID 55235685) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
PubChem CID55235685
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
SMILESCc1cc(=O)n(CCNCC2CCCO2)c(C)n1
InChIInChI=1S/C13H21N3O2/c1-10-8-13(17)16(11(2)15-10)6-5-14-9-12-4-3-7-18-12/h8,12,14H,3-7,9H2,1-2H3
InChIKeyJWVRXKYOHDXAJP-UHFFFAOYSA-N
XLogP0.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one (CID 55235685) is 2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one is Cc1cc(=O)n(CCNCC2CCCO2)c(C)n1.
What is the InChIKey of 2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The InChIKey is JWVRXKYOHDXAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-8-13(17)16(11(2)15-10)6-5-14-9-12-4-3-7-18-12/h8,12,14H,3-7,9H2,1-2H3.
What are the key properties of 2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one has a molecular weight of 251.33 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 55235685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).