ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate

C23H18ClFN6O2 — CID 59353625

IUPACethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nccn2)c1
InChIInChI=1S/C23H18ClFN6O2/c1-2-33-21(32)9-6-15-4-3-5-16(12-15)18-14-26-23(30-22(18)31-27-10-11-28-31)29-17-7-8-20(25)19(24)13-17/h3-14H,2H2,1H3,(H,26,29,30)/b9-6+
InChIKeyUTABDMNNACPGEF-RMKNXTFCSA-N
MW464.89 g/mol
LogP4.84
Rot. Bonds7

About ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59353625) has the molecular formula C23H18ClFN6O2 and a molecular weight of 464.89 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID59353625
Molecular FormulaC23H18ClFN6O2
Molecular Weight464.89 g/mol
Exact Mass464.12
IUPAC Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nccn2)c1
InChIInChI=1S/C23H18ClFN6O2/c1-2-33-21(32)9-6-15-4-3-5-16(12-15)18-14-26-23(30-22(18)31-27-10-11-28-31)29-17-7-8-20(25)19(24)13-17/h3-14H,2H2,1H3,(H,26,29,30)/b9-6+
InChIKeyUTABDMNNACPGEF-RMKNXTFCSA-N
XLogP4.84
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate (CID 59353625) is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nccn2)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is UTABDMNNACPGEF-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H18ClFN6O2/c1-2-33-21(32)9-6-15-4-3-5-16(12-15)18-14-26-23(30-22(18)31-27-10-11-28-31)29-17-7-8-20(25)19(24)13-17/h3-14H,2H2,1H3,(H,26,29,30)/b9-6+.
What are the key properties of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 464.89 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59353625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).