3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal

C17H18F3N3O2 — CID 58970303

IUPAC3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal
SMILESCCc1cnc(N(CCC=O)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C17H18F3N3O2/c1-2-13-10-21-16(22-11-13)23(8-3-9-24)12-14-4-6-15(7-5-14)25-17(18,19)20/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyBRWFWVULAGIBBN-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.53
Rot. Bonds8

About 3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal

3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal (PubChem CID 58970303) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal.

Molecular Properties

Compound Name3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal
PubChem CID58970303
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal
SMILESCCc1cnc(N(CCC=O)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C17H18F3N3O2/c1-2-13-10-21-16(22-11-13)23(8-3-9-24)12-14-4-6-15(7-5-14)25-17(18,19)20/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyBRWFWVULAGIBBN-UHFFFAOYSA-N
XLogP3.53
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal 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-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethoxy)anilino]butanal
CID 58970299
2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
CID 59643264
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
CID 10174492
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
CID 59643321
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
[2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetyl] 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoate
CID 91261193
N-[2-[4-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)phenyl]-2-methylpropyl]-5-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
CID 59643142
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol
CID 59643341
ethyl 2-[4-[2-[(5-formyl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 59643273
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2-[4-[2-[(2-chloro-4-fluorophenyl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643212

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal?
The IUPAC name of 3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal (CID 58970303) is 3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal.
What is the SMILES notation for 3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal?
The canonical SMILES for 3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal is CCc1cnc(N(CCC=O)Cc2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal?
The InChIKey is BRWFWVULAGIBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-2-13-10-21-16(22-11-13)23(8-3-9-24)12-14-4-6-15(7-5-14)25-17(18,19)20/h4-7,9-11H,2-3,8,12H2,1H3.
What are the key properties of 3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal?
3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal has a molecular weight of 353.34 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal is sourced from PubChem (CID 58970303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).