3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one

C14H21N3O2 — CID 54048688

IUPAC3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one
SMILESCc1nc(C)c(C)c(NCCC2(CO)CC(=O)C2)n1
InChIInChI=1S/C14H21N3O2/c1-9-10(2)16-11(3)17-13(9)15-5-4-14(8-18)6-12(19)7-14/h18H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyLRIVGBXEIKUVIN-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.55
Rot. Bonds5

About 3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one

3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one (PubChem CID 54048688) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one
PubChem CID54048688
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one
SMILESCc1nc(C)c(C)c(NCCC2(CO)CC(=O)C2)n1
InChIInChI=1S/C14H21N3O2/c1-9-10(2)16-11(3)17-13(9)15-5-4-14(8-18)6-12(19)7-14/h18H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyLRIVGBXEIKUVIN-UHFFFAOYSA-N
XLogP1.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one?
The IUPAC name of 3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one (CID 54048688) is 3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one?
The canonical SMILES for 3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one is Cc1nc(C)c(C)c(NCCC2(CO)CC(=O)C2)n1.
What is the InChIKey of 3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one?
The InChIKey is LRIVGBXEIKUVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9-10(2)16-11(3)17-13(9)15-5-4-14(8-18)6-12(19)7-14/h18H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one?
3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one has a molecular weight of 263.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]cyclobutan-1-one is sourced from PubChem (CID 54048688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).