4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C11H16F3N3O3 — CID 136890507

IUPAC4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCOCCNCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O3/c1-19-3-2-15-5-8-4-10(18)17-9(16-8)6-20-7-11(12,13)14/h4,15H,2-3,5-7H2,1H3,(H,16,17,18)
InChIKeyFXTRRZCWTLYUOZ-UHFFFAOYSA-N
MW295.26 g/mol
LogP0.58
Rot. Bonds8

About 4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890507) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890507
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCOCCNCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O3/c1-19-3-2-15-5-8-4-10(18)17-9(16-8)6-20-7-11(12,13)14/h4,15H,2-3,5-7H2,1H3,(H,16,17,18)
InChIKeyFXTRRZCWTLYUOZ-UHFFFAOYSA-N
XLogP0.58
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-2-(morpholinomethyl)-4-pyrimidinol
CID 135408235
2-Methyl-6-(morpholinomethyl)-4-pyrimidinol
CID 135452238
4-methyl-2-[4-(3,3,3-trifluoropropyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 136844331
2-[[2-(2,2,2-Trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 63827173
2-[[2-(2,2-Difluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 105910009
4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095484
4-(difluoromethyl)-2-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 136103314
4-(difluoromethyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
CID 136103395
4-[(2-methoxyethylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283607
N-[(6-Hydroxy-2-methylpyrimidin-4-YL)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 136662120
4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842531
2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 136842536

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890507) is 4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is COCCNCc1cc(=O)[nH]c(COCC(F)(F)F)n1.
What is the InChIKey of 4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is FXTRRZCWTLYUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-19-3-2-15-5-8-4-10(18)17-9(16-8)6-20-7-11(12,13)14/h4,15H,2-3,5-7H2,1H3,(H,16,17,18).
What are the key properties of 4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 295.26 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).