4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one

C13H21N3O2 — CID 136964232

IUPAC4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCCOC1CC(Nc2cc(=O)[nH]c(C)n2)C1(C)C
InChIInChI=1S/C13H21N3O2/c1-5-18-10-6-9(13(10,3)4)16-11-7-12(17)15-8(2)14-11/h7,9-10H,5-6H2,1-4H3,(H2,14,15,16,17)
InChIKeyNIPSAJUPLYSYAH-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.69
Rot. Bonds4

About 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one

4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136964232) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136964232
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCCOC1CC(Nc2cc(=O)[nH]c(C)n2)C1(C)C
InChIInChI=1S/C13H21N3O2/c1-5-18-10-6-9(13(10,3)4)16-11-7-12(17)15-8(2)14-11/h7,9-10H,5-6H2,1-4H3,(H2,14,15,16,17)
InChIKeyNIPSAJUPLYSYAH-UHFFFAOYSA-N
XLogP1.69
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one (CID 136964232) is 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one is CCOC1CC(Nc2cc(=O)[nH]c(C)n2)C1(C)C.
What is the InChIKey of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is NIPSAJUPLYSYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-18-10-6-9(13(10,3)4)16-11-7-12(17)15-8(2)14-11/h7,9-10H,5-6H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one?
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136964232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).