(4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine

C15H23F3N4O — CID 129466191

IUPAC(4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine
SMILESFC(F)(F)COCCN(Cc1cncnc1)[C@H]1CCCNCC1
InChIInChI=1S/C15H23F3N4O/c16-15(17,18)11-23-7-6-22(10-13-8-20-12-21-9-13)14-2-1-4-19-5-3-14/h8-9,12,14,19H,1-7,10-11H2/t14-/m0/s1
InChIKeyUSWXPKWIWNIRSL-AWEZNQCLSA-N
MW332.37 g/mol
LogP2.00
Rot. Bonds7

About (4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine

(4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine (PubChem CID 129466191) has the molecular formula C15H23F3N4O and a molecular weight of 332.37 g/mol. Its IUPAC name is (4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine
PubChem CID129466191
Molecular FormulaC15H23F3N4O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC Name(4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine
SMILESFC(F)(F)COCCN(Cc1cncnc1)[C@H]1CCCNCC1
InChIInChI=1S/C15H23F3N4O/c16-15(17,18)11-23-7-6-22(10-13-8-20-12-21-9-13)14-2-1-4-19-5-3-14/h8-9,12,14,19H,1-7,10-11H2/t14-/m0/s1
InChIKeyUSWXPKWIWNIRSL-AWEZNQCLSA-N
XLogP2.00
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]azepan-2-yl]methanol
CID 99960942
N'-[[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]propane-1,3-diamine
CID 21698008
2-(4,4-Difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethanamine
CID 58227987
2-(1,4-Oxazepan-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
CID 58228145
2-chloro-N-(3-methoxypropan-2-yl)-5-trifluoromethylpyrimidine-4-amine
CID 86657660
N-(2-methoxyethyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 89930392
2-(((2S,3R)-2-methylpiperidin-3-yl)oxy)-5-(trifluoromethyl)pyrimidine
CID 90405511
(2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine
CID 118928443
N-(2-butan-2-yloxyethyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 129014326
N-(2-ethoxyethyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 129153993
(S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium
CID 131985575
N-(2-propan-2-yloxyethyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 131996525

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine?
The IUPAC name of (4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine (CID 129466191) is (4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine.
What is the SMILES notation for (4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine?
The canonical SMILES for (4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine is FC(F)(F)COCCN(Cc1cncnc1)[C@H]1CCCNCC1.
What is the InChIKey of (4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine?
The InChIKey is USWXPKWIWNIRSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23F3N4O/c16-15(17,18)11-23-7-6-22(10-13-8-20-12-21-9-13)14-2-1-4-19-5-3-14/h8-9,12,14,19H,1-7,10-11H2/t14-/m0/s1.
What are the key properties of (4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine?
(4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine has a molecular weight of 332.37 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(pyrimidin-5-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine is sourced from PubChem (CID 129466191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).