2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one

C10H14F3N3O — CID 63794380

IUPAC2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESCc1cc(=O)n(CCNCC(F)(F)F)c(C)n1
InChIInChI=1S/C10H14F3N3O/c1-7-5-9(17)16(8(2)15-7)4-3-14-6-10(11,12)13/h5,14H,3-4,6H2,1-2H3
InChIKeyALDMGIHZKBPVRM-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.01
Rot. Bonds4

About 2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one

2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (PubChem CID 63794380) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
PubChem CID63794380
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESCc1cc(=O)n(CCNCC(F)(F)F)c(C)n1
InChIInChI=1S/C10H14F3N3O/c1-7-5-9(17)16(8(2)15-7)4-3-14-6-10(11,12)13/h5,14H,3-4,6H2,1-2H3
InChIKeyALDMGIHZKBPVRM-UHFFFAOYSA-N
XLogP1.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(Diethylaminomethyl)-4-hydroxy-2-methylpyrimidine
CID 135508651
2-(Aminomethyl)-6-methylpyrimidin-4(3H)-one
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
N~2~,N~2~-diethyl-N~1~-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]glycinamide
CID 136663687
2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
CID 137097419
2-[(2,2-Difluoroethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 115406622
1-[5-methyl-6-[[(Z)-1,1,1-trifluorobut-2-en-2-yl]amino]-3,5-dihydro-2H-pyrazin-4-yl]ethanone
CID 117687053
ethane;4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 145701868
3-[(6-oxo-1H-pyrazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 153965788
[3-methyl-2-(trifluoromethyl)-4H-pyrimidin-6-yl]-piperazin-1-ylmethanone
CID 155260534

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (CID 63794380) is 2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is Cc1cc(=O)n(CCNCC(F)(F)F)c(C)n1.
What is the InChIKey of 2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The InChIKey is ALDMGIHZKBPVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-7-5-9(17)16(8(2)15-7)4-3-14-6-10(11,12)13/h5,14H,3-4,6H2,1-2H3.
What are the key properties of 2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one has a molecular weight of 249.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 63794380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).