(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane

C21H16F6N4O2 — CID 145347131

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane
SMILESCC.O=C(O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C19H10F6N4O2.C2H6/c20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)16-28-2-1-14(29-16)6-15(17(30)31)11-7-26-9-27-8-11;1-2/h1-9H,(H,30,31);1-2H3/b15-6+;
InChIKeyPKMSEPAKLGLFHZ-AWXXIEIHSA-N
MW470.37 g/mol
LogP5.62
Rot. Bonds4

About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane (PubChem CID 145347131) has the molecular formula C21H16F6N4O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane
PubChem CID145347131
Molecular FormulaC21H16F6N4O2
Molecular Weight470.37 g/mol
Exact Mass470.12
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane
SMILESCC.O=C(O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C19H10F6N4O2.C2H6/c20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)16-28-2-1-14(29-16)6-15(17(30)31)11-7-26-9-27-8-11;1-2/h1-9H,(H,30,31);1-2H3/b15-6+;
InChIKeyPKMSEPAKLGLFHZ-AWXXIEIHSA-N
XLogP5.62
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-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
US9969726, Example 84
CID 118586689

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane (CID 145347131) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane is CC.O=C(O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane?
The InChIKey is PKMSEPAKLGLFHZ-AWXXIEIHSA-N. The full InChI is InChI=1S/C19H10F6N4O2.C2H6/c20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)16-28-2-1-14(29-16)6-15(17(30)31)11-7-26-9-27-8-11;1-2/h1-9H,(H,30,31);1-2H3/b15-6+;.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane has a molecular weight of 470.37 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;ethane is sourced from PubChem (CID 145347131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).