ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate

C27H20ClFN6O2 — CID 45274111

IUPACethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nnc3ccccc32)c1
InChIInChI=1S/C27H20ClFN6O2/c1-2-37-25(36)13-10-17-6-5-7-18(14-17)20-16-30-27(31-19-11-12-22(29)21(28)15-19)32-26(20)35-24-9-4-3-8-23(24)33-34-35/h3-16H,2H2,1H3,(H,30,31,32)/b13-10+
InChIKeyUCCDQFVQNKMVNJ-JLHYYAGUSA-N
MW514.95 g/mol
LogP5.99
Rot. Bonds7

About ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 45274111) has the molecular formula C27H20ClFN6O2 and a molecular weight of 514.95 g/mol. Its IUPAC name is ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID45274111
Molecular FormulaC27H20ClFN6O2
Molecular Weight514.95 g/mol
Exact Mass514.13
IUPAC Nameethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nnc3ccccc32)c1
InChIInChI=1S/C27H20ClFN6O2/c1-2-37-25(36)13-10-17-6-5-7-18(14-17)20-16-30-27(31-19-11-12-22(29)21(28)15-19)32-26(20)35-24-9-4-3-8-23(24)33-34-35/h3-16H,2H2,1H3,(H,30,31,32)/b13-10+
InChIKeyUCCDQFVQNKMVNJ-JLHYYAGUSA-N
XLogP5.99
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate (CID 45274111) is ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nnc3ccccc32)c1.
What is the InChIKey of ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is UCCDQFVQNKMVNJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H20ClFN6O2/c1-2-37-25(36)13-10-17-6-5-7-18(14-17)20-16-30-27(31-19-11-12-22(29)21(28)15-19)32-26(20)35-24-9-4-3-8-23(24)33-34-35/h3-16H,2H2,1H3,(H,30,31,32)/b13-10+.
What are the key properties of ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 514.95 g/mol, XLogP of 5.99, 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-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 45274111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).