4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C9H12F3N3O2 — CID 136890490

IUPAC4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESNCCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)5-17-4-7-14-6(1-2-13)3-8(16)15-7/h3H,1-2,4-5,13H2,(H,14,15,16)
InChIKeyIOQAKKCIEBGIKV-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.35
Rot. Bonds5

About 4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890490) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890490
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESNCCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)5-17-4-7-14-6(1-2-13)3-8(16)15-7/h3H,1-2,4-5,13H2,(H,14,15,16)
InChIKeyIOQAKKCIEBGIKV-UHFFFAOYSA-N
XLogP0.35
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-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-(2-aminoethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136303785
4-(2-aminoethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842529
4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842530
4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402
4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890403
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890404
4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890405
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890406
4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890407
4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890408
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409
4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890422

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890490) is 4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is NCCc1cc(=O)[nH]c(COCC(F)(F)F)n1.
What is the InChIKey of 4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is IOQAKKCIEBGIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c10-9(11,12)5-17-4-7-14-6(1-2-13)3-8(16)15-7/h3H,1-2,4-5,13H2,(H,14,15,16).
What are the key properties of 4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 251.21 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).