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

C12H18F3N3O3 — CID 136842549

IUPAC4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCOCCNCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O3/c1-20-5-3-16-7-9-6-11(19)18-10(17-9)2-4-21-8-12(13,14)15/h6,16H,2-5,7-8H2,1H3,(H,17,18,19)
InChIKeyFBZGOAYAVCHUTE-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.63
Rot. Bonds9

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

4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842549) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842549
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCOCCNCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O3/c1-20-5-3-16-7-9-6-11(19)18-10(17-9)2-4-21-8-12(13,14)15/h6,16H,2-5,7-8H2,1H3,(H,17,18,19)
InChIKeyFBZGOAYAVCHUTE-UHFFFAOYSA-N
XLogP0.63
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-[4-(3,3,3-trifluoropropyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 136844331
4-(methylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135978395
4-[(propan-2-ylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095368
4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095484
4-[(2-methylpropylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095568
4-(ethylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095578
4-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095649
4-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095842
4-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283594
4-[(2-methoxyethylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283607
4-(methylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283618
4-(ethylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283621

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842549) is 4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is COCCNCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is FBZGOAYAVCHUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-20-5-3-16-7-9-6-11(19)18-10(17-9)2-4-21-8-12(13,14)15/h6,16H,2-5,7-8H2,1H3,(H,17,18,19).
What are the key properties of 4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 309.29 g/mol, XLogP of 0.63, 9 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-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).