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5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one

C13H23N3O3 — CID 136871924

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)NC(C)c1c(C)nc(C)[nH]c1=O
InChIInChI=1S/C13H23N3O3/c1-5-13(6-17,7-18)16-9(3)11-8(2)14-10(4)15-12(11)19/h9,16-18H,5-7H2,1-4H3,(H,14,15,19)
InChIKeyAYQZWQLGCOQBEQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.17
Rot. Bonds6

About 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136871924) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136871924
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)NC(C)c1c(C)nc(C)[nH]c1=O
InChIInChI=1S/C13H23N3O3/c1-5-13(6-17,7-18)16-9(3)11-8(2)14-10(4)15-12(11)19/h9,16-18H,5-7H2,1-4H3,(H,14,15,19)
InChIKeyAYQZWQLGCOQBEQ-UHFFFAOYSA-N
XLogP0.17
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136871924) is 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one is CCC(CO)(CO)NC(C)c1c(C)nc(C)[nH]c1=O.
What is the InChIKey of 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is AYQZWQLGCOQBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-5-13(6-17,7-18)16-9(3)11-8(2)14-10(4)15-12(11)19/h9,16-18H,5-7H2,1-4H3,(H,14,15,19).
What are the key properties of 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 269.34 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136871924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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