3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid

C17H16F3N3O3 — CID 76528400

IUPAC3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1cnc(CCC(=O)O)nc1
InChIInChI=1S/C17H16F3N3O3/c1-11(13-8-21-15(22-9-13)6-7-16(24)25)23-26-10-12-2-4-14(5-3-12)17(18,19)20/h2-5,8-9H,6-7,10H2,1H3,(H,24,25)
InChIKeyKMTRUNSJHGEFDP-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.45
Rot. Bonds7

About 3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid

3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid (PubChem CID 76528400) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid
PubChem CID76528400
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1cnc(CCC(=O)O)nc1
InChIInChI=1S/C17H16F3N3O3/c1-11(13-8-21-15(22-9-13)6-7-16(24)25)23-26-10-12-2-4-14(5-3-12)17(18,19)20/h2-5,8-9H,6-7,10H2,1H3,(H,24,25)
InChIKeyKMTRUNSJHGEFDP-UHFFFAOYSA-N
XLogP3.45
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione
CID 118954280
(E)-1-[4-(triazol-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248780
3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one
CID 123786679
2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219227
3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
CID 76528916
[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
CID 137002254
1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone
CID 86292802
(E)-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248793
3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
CID 134186953
3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
CID 57415598
(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889
N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
CID 134389236

Frequently Asked Questions

What is the IUPAC name of 3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid (CID 76528400) is 3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid is CC(=NOCc1ccc(C(F)(F)F)cc1)c1cnc(CCC(=O)O)nc1.
What is the InChIKey of 3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid?
The InChIKey is KMTRUNSJHGEFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-11(13-8-21-15(22-9-13)6-7-16(24)25)23-26-10-12-2-4-14(5-3-12)17(18,19)20/h2-5,8-9H,6-7,10H2,1H3,(H,24,25).
What are the key properties of 3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid?
3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid has a molecular weight of 367.33 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 76528400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).