(E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid

C25H16ClFN6O2 — CID 59353240

IUPAC(E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H16ClFN6O2/c26-19-13-17(9-10-20(19)27)29-25-28-14-18(16-5-3-4-15(12-16)8-11-23(34)35)24(30-25)33-31-21-6-1-2-7-22(21)32-33/h1-14H,(H,34,35)(H,28,29,30)/b11-8+
InChIKeyNMODBQUBEOSIGM-DHZHZOJOSA-N
MW486.89 g/mol
LogP5.51
Rot. Bonds6

About (E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353240) has the molecular formula C25H16ClFN6O2 and a molecular weight of 486.89 g/mol. Its IUPAC name is (E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID59353240
Molecular FormulaC25H16ClFN6O2
Molecular Weight486.89 g/mol
Exact Mass486.10
IUPAC Name(E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H16ClFN6O2/c26-19-13-17(9-10-20(19)27)29-25-28-14-18(16-5-3-4-15(12-16)8-11-23(34)35)24(30-25)33-31-21-6-1-2-7-22(21)32-33/h1-14H,(H,34,35)(H,28,29,30)/b11-8+
InChIKeyNMODBQUBEOSIGM-DHZHZOJOSA-N
XLogP5.51
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353240) is (E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc3ccccc3n2)c1.
What is the InChIKey of (E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is NMODBQUBEOSIGM-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H16ClFN6O2/c26-19-13-17(9-10-20(19)27)29-25-28-14-18(16-5-3-4-15(12-16)8-11-23(34)35)24(30-25)33-31-21-6-1-2-7-22(21)32-33/h1-14H,(H,34,35)(H,28,29,30)/b11-8+.
What are the key properties of (E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 486.89 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).