2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C10H14F3N3O3 — CID 136741370

IUPAC2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOC(CN(C)c1nc(C(F)(F)F)cc(=O)[nH]1)OC
InChIInChI=1S/C10H14F3N3O3/c1-16(5-8(18-2)19-3)9-14-6(10(11,12)13)4-7(17)15-9/h4,8H,5H2,1-3H3,(H,14,15,17)
InChIKeyYYZHRROWFAYUEA-UHFFFAOYSA-N
MW281.23 g/mol
LogP0.84
Rot. Bonds5

About 2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741370) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741370
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOC(CN(C)c1nc(C(F)(F)F)cc(=O)[nH]1)OC
InChIInChI=1S/C10H14F3N3O3/c1-16(5-8(18-2)19-3)9-14-6(10(11,12)13)4-7(17)15-9/h4,8H,5H2,1-3H3,(H,14,15,17)
InChIKeyYYZHRROWFAYUEA-UHFFFAOYSA-N
XLogP0.84
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741370) is 2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is COC(CN(C)c1nc(C(F)(F)F)cc(=O)[nH]1)OC.
What is the InChIKey of 2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is YYZHRROWFAYUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c1-16(5-8(18-2)19-3)9-14-6(10(11,12)13)4-7(17)15-9/h4,8H,5H2,1-3H3,(H,14,15,17).
What are the key properties of 2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 281.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).