(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid

C19H13F3N4O2 — CID 147330276

IUPAC(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid
SMILESCc1cc(-c2nccc(/C=C(/C(=O)O)c3cncnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N4O2/c1-11-4-12(6-14(5-11)19(20,21)22)17-25-3-2-15(26-17)7-16(18(27)28)13-8-23-10-24-9-13/h2-10H,1H3,(H,27,28)/b16-7+
InChIKeyDBNIATLGKUEKKT-FRKPEAEDSA-N
MW386.33 g/mol
LogP3.89
Rot. Bonds4

About (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid

(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid (PubChem CID 147330276) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid
PubChem CID147330276
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC Name(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid
SMILESCc1cc(-c2nccc(/C=C(/C(=O)O)c3cncnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N4O2/c1-11-4-12(6-14(5-11)19(20,21)22)17-25-3-2-15(26-17)7-16(18(27)28)13-8-23-10-24-9-13/h2-10H,1H3,(H,27,28)/b16-7+
InChIKeyDBNIATLGKUEKKT-FRKPEAEDSA-N
XLogP3.89
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid 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

(S)-1-(2-(Difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine hemifumarate
CID 118753440
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid
CID 10039959
3-Amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307564
US9969726, Example 116
CID 118577130
US9969726, Example 69
CID 118577294
US9969726, Example 97
CID 118586367
US9969726, Example 82
CID 118586625
US9969726, Example 73
CID 118586633
US9969726, Example 79
CID 118586634
US9969726, Example 76
CID 118586637
US9969726, Example 81
CID 118586685
2-(4-Fluorophenyl)-4-(4-pyridyl)-5-pyrimidinecarboxylic acid
CID 90488048

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid (CID 147330276) is (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid is Cc1cc(-c2nccc(/C=C(/C(=O)O)c3cncnc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The InChIKey is DBNIATLGKUEKKT-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H13F3N4O2/c1-11-4-12(6-14(5-11)19(20,21)22)17-25-3-2-15(26-17)7-16(18(27)28)13-8-23-10-24-9-13/h2-10H,1H3,(H,27,28)/b16-7+.
What are the key properties of (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid has a molecular weight of 386.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid is sourced from PubChem (CID 147330276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).