5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one

C15H27N3O — CID 67595511

IUPAC5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one
SMILESCCCC(CC)CCc1c(C)nc(NC)n(C)c1=O
InChIInChI=1S/C15H27N3O/c1-6-8-12(7-2)9-10-13-11(3)17-15(16-4)18(5)14(13)19/h12H,6-10H2,1-5H3,(H,16,17)
InChIKeyPAUKIFLWBUJIBK-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.89
Rot. Bonds7

About 5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one

5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one (PubChem CID 67595511) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one
PubChem CID67595511
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one
SMILESCCCC(CC)CCc1c(C)nc(NC)n(C)c1=O
InChIInChI=1S/C15H27N3O/c1-6-8-12(7-2)9-10-13-11(3)17-15(16-4)18(5)14(13)19/h12H,6-10H2,1-5H3,(H,16,17)
InChIKeyPAUKIFLWBUJIBK-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one?
The IUPAC name of 5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one (CID 67595511) is 5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one.
What is the SMILES notation for 5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one?
The canonical SMILES for 5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one is CCCC(CC)CCc1c(C)nc(NC)n(C)c1=O.
What is the InChIKey of 5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one?
The InChIKey is PAUKIFLWBUJIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-6-8-12(7-2)9-10-13-11(3)17-15(16-4)18(5)14(13)19/h12H,6-10H2,1-5H3,(H,16,17).
What are the key properties of 5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one?
5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one has a molecular weight of 265.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylhexyl)-3,6-dimethyl-2-(methylamino)pyrimidin-4-one is sourced from PubChem (CID 67595511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).