2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C16H16F3N3O4 — CID 135340232

IUPAC2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESNC(Cc1ccccc1OCc1ccnc(OCC(F)(F)F)n1)C(=O)O
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)9-26-15-21-6-5-11(22-15)8-25-13-4-2-1-3-10(13)7-12(20)14(23)24/h1-6,12H,7-9,20H2,(H,23,24)
InChIKeyGVUOUGWCPRMGDW-UHFFFAOYSA-N
MW371.32 g/mol
LogP1.95
Rot. Bonds8

About 2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 135340232) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID135340232
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESNC(Cc1ccccc1OCc1ccnc(OCC(F)(F)F)n1)C(=O)O
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)9-26-15-21-6-5-11(22-15)8-25-13-4-2-1-3-10(13)7-12(20)14(23)24/h1-6,12H,7-9,20H2,(H,23,24)
InChIKeyGVUOUGWCPRMGDW-UHFFFAOYSA-N
XLogP1.95
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-{3-[(2,4-Diamino-6-Ethylpyrimidin-5-Yl)oxy]propoxy}phenyl)propanoic Acid
CID 66563688
3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
CID 169452179
3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
CID 169452182
3-{2-[3-({2,4-Diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
CID 169452180
3-(2-{3-[(2,4-Diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
CID 169452178
(2R)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
CID 162540405
(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
CID 162540409
(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3-fluoropropanoic acid
CID 162540414
Methyl 4-[2-hydroxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propoxy]benzoate
CID 178304416
(2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid
CID 10002628
3-[5-(2,6-Dimethoxyphenyl)pyridin-2-yl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
CID 11465381
methyl (Z)-3-methoxy-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]prop-2-enoate
CID 19694189

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 135340232) is 2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is NC(Cc1ccccc1OCc1ccnc(OCC(F)(F)F)n1)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is GVUOUGWCPRMGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c17-16(18,19)9-26-15-21-6-5-11(22-15)8-25-13-4-2-1-3-10(13)7-12(20)14(23)24/h1-6,12H,7-9,20H2,(H,23,24).
What are the key properties of 2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 371.32 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 135340232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).