methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate

C16H10F6N2O2 — CID 130176980

IUPACmethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H10F6N2O2/c1-26-13(25)3-2-12-4-5-23-14(24-12)9-6-10(15(17,18)19)8-11(7-9)16(20,21)22/h2-8H,1H3/b3-2+
InChIKeyPHWVRGCKBPFXAH-NSCUHMNNSA-N
MW376.26 g/mol
LogP4.37
Rot. Bonds3

About methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate

methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate (PubChem CID 130176980) has the molecular formula C16H10F6N2O2 and a molecular weight of 376.26 g/mol. Its IUPAC name is methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate
PubChem CID130176980
Molecular FormulaC16H10F6N2O2
Molecular Weight376.26 g/mol
Exact Mass376.06
IUPAC Namemethyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H10F6N2O2/c1-26-13(25)3-2-12-4-5-23-14(24-12)9-6-10(15(17,18)19)8-11(7-9)16(20,21)22/h2-8H,1H3/b3-2+
InChIKeyPHWVRGCKBPFXAH-NSCUHMNNSA-N
XLogP4.37
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate (CID 130176980) is methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate is COC(=O)/C=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate?
The InChIKey is PHWVRGCKBPFXAH-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H10F6N2O2/c1-26-13(25)3-2-12-4-5-23-14(24-12)9-6-10(15(17,18)19)8-11(7-9)16(20,21)22/h2-8H,1H3/b3-2+.
What are the key properties of methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate?
methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate has a molecular weight of 376.26 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enoate is sourced from PubChem (CID 130176980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).