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

C19H10F6N4O2 — CID 130197390

IUPAC(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C19H10F6N4O2/c20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)15-1-2-28-16(29-15)6-14(17(30)31)11-7-26-9-27-8-11/h1-9H,(H,30,31)/b14-6+
InChIKeyJLFNHPIJNNURAG-MKMNVTDBSA-N
MW440.30 g/mol
LogP4.60
Rot. Bonds4

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

(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid (PubChem CID 130197390) has the molecular formula C19H10F6N4O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid
PubChem CID130197390
Molecular FormulaC19H10F6N4O2
Molecular Weight440.30 g/mol
Exact Mass440.07
IUPAC Name(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C19H10F6N4O2/c20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)15-1-2-28-16(29-15)6-14(17(30)31)11-7-26-9-27-8-11/h1-9H,(H,30,31)/b14-6+
InChIKeyJLFNHPIJNNURAG-MKMNVTDBSA-N
XLogP4.60
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid (CID 130197390) is (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid is O=C(O)/C(=C/c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The InChIKey is JLFNHPIJNNURAG-MKMNVTDBSA-N. The full InChI is InChI=1S/C19H10F6N4O2/c20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)15-1-2-28-16(29-15)6-14(17(30)31)11-7-26-9-27-8-11/h1-9H,(H,30,31)/b14-6+.
What are the key properties of (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid has a molecular weight of 440.30 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enoic acid is sourced from PubChem (CID 130197390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).