4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one

C12H19N3O2 — CID 136979715

IUPAC4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCC1(O)CN(c2cc(=O)[nH]c(C(C)C)n2)C1
InChIInChI=1S/C12H19N3O2/c1-4-12(17)6-15(7-12)9-5-10(16)14-11(13-9)8(2)3/h5,8,17H,4,6-7H2,1-3H3,(H,13,14,16)
InChIKeyOFVYQQITDMWODN-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.85
Rot. Bonds3

About 4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one

4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136979715) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136979715
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCC1(O)CN(c2cc(=O)[nH]c(C(C)C)n2)C1
InChIInChI=1S/C12H19N3O2/c1-4-12(17)6-15(7-12)9-5-10(16)14-11(13-9)8(2)3/h5,8,17H,4,6-7H2,1-3H3,(H,13,14,16)
InChIKeyOFVYQQITDMWODN-UHFFFAOYSA-N
XLogP0.85
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136979715) is 4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one is CCC1(O)CN(c2cc(=O)[nH]c(C(C)C)n2)C1.
What is the InChIKey of 4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is OFVYQQITDMWODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-12(17)6-15(7-12)9-5-10(16)14-11(13-9)8(2)3/h5,8,17H,4,6-7H2,1-3H3,(H,13,14,16).
What are the key properties of 4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 237.30 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136979715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).