3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one

C12H21N3O — CID 63793848

IUPAC3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCCC(C)NCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C12H21N3O/c1-5-9(2)13-6-7-15-11(4)14-10(3)8-12(15)16/h8-9,13H,5-7H2,1-4H3
InChIKeyIAAQOJJQNAIXCL-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.25
Rot. Bonds5

About 3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one

3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63793848) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63793848
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCCC(C)NCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C12H21N3O/c1-5-9(2)13-6-7-15-11(4)14-10(3)8-12(15)16/h8-9,13H,5-7H2,1-4H3
InChIKeyIAAQOJJQNAIXCL-UHFFFAOYSA-N
XLogP1.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-6-(piperidinomethyl)-4-pyrimidinol
CID 135472863
6-(Diethylaminomethyl)-4-hydroxy-2-methylpyrimidine
CID 135508651
3-Ethyl-6-methyl-2-(propan-2-ylamino)pyrimidin-4-one
CID 178314254
2-(Aminomethyl)-6-methylpyrimidin-4-ol
CID 135714975
2-(Aminomethyl)-6-methyl-3,4-dihydropyrimidin-4-one dihydrochloride
CID 137098529
N-((6-Methyl-4-oxo-1,4-dihydropyrimidin-2-yl)methyl)acetamide
CID 136208150
N-(1-(6-Methyl-4-oxo-1,4-dihydropyrimidin-2-yl)ethyl)acetamide
CID 136245430
(3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one
CID 136585933
N~2~,N~2~-diethyl-N~1~-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]glycinamide
CID 136663687
2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one
CID 136896441
4-(diethylaminomethyl)-2-propan-2-yl-1H-pyrimidin-6-one;hydrochloride
CID 157847969
1,2-Dimethyl-4-methylaminoethylidene-5-imidazolone
CID 129786331

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one (CID 63793848) is 3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one is CCC(C)NCCn1c(C)nc(C)cc1=O.
What is the InChIKey of 3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is IAAQOJJQNAIXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-5-9(2)13-6-7-15-11(4)14-10(3)8-12(15)16/h8-9,13H,5-7H2,1-4H3.
What are the key properties of 3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 223.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butan-2-ylamino)ethyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63793848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).