2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine

C12H17F3N4O — CID 58228145

IUPAC2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
SMILESNCC(c1cnc(C(F)(F)F)nc1)N1CCCOCC1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)11-17-7-9(8-18-11)10(6-16)19-2-1-4-20-5-3-19/h7-8,10H,1-6,16H2
InChIKeyLRJBMPSHMJFPCY-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.22
Rot. Bonds3

About 2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine

2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine (PubChem CID 58228145) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
PubChem CID58228145
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
SMILESNCC(c1cnc(C(F)(F)F)nc1)N1CCCOCC1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)11-17-7-9(8-18-11)10(6-16)19-2-1-4-20-5-3-19/h7-8,10H,1-6,16H2
InChIKeyLRJBMPSHMJFPCY-UHFFFAOYSA-N
XLogP1.22
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine 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

5-ethyl-2-methyl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 50959308
5-ethyl-N-(2-morpholin-4-ylbutyl)pyrimidin-2-amine
CID 72919733
5-ethyl-2-methyl-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]pyrimidin-4-amine
CID 50948859
2-Morpholino-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethanamine
CID 46835573
2-(Azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
CID 58227918
2-(3-Methoxypiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
CID 58227982
2-(4,4-Difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethanamine
CID 58227987
2-(2-Methylmorpholin-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
CID 58228035
2-(4,4-Difluoropiperidin-1-yl)-2-(2-propan-2-yloxypyrimidin-5-yl)ethanamine
CID 58228246
2-(4,4-Difluoropiperidin-1-yl)-2-(2-methoxypyrimidin-5-yl)ethanamine
CID 58228274
2-Pyrrolidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
CID 58228323
Morpholin-4-yl-(2-trifluoromethyl-pyrimidin-5-yl)-acetonitrile
CID 68364832

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
The IUPAC name of 2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine (CID 58228145) is 2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine is NCC(c1cnc(C(F)(F)F)nc1)N1CCCOCC1.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
The InChIKey is LRJBMPSHMJFPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c13-12(14,15)11-17-7-9(8-18-11)10(6-16)19-2-1-4-20-5-3-19/h7-8,10H,1-6,16H2.
What are the key properties of 2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine?
2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine has a molecular weight of 290.29 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 58228145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).