(E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C25H16FN5O2 — CID 6198844

IUPAC(E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2c(Oc3ccccc3F)nc3ccccn3c2=O)nc2ccccc21
InChIInChI=1S/C25H16FN5O2/c1-30-20-10-4-3-9-19(20)28-23(30)16(15-27)14-17-24(33-21-11-5-2-8-18(21)26)29-22-12-6-7-13-31(22)25(17)32/h2-14H,1H3/b16-14+
InChIKeyOHAJNAGWTTXGDU-JQIJEIRASA-N
MW437.43 g/mol
LogP4.58
Rot. Bonds4

About (E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 6198844) has the molecular formula C25H16FN5O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is (E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID6198844
Molecular FormulaC25H16FN5O2
Molecular Weight437.43 g/mol
Exact Mass437.13
IUPAC Name(E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2c(Oc3ccccc3F)nc3ccccn3c2=O)nc2ccccc21
InChIInChI=1S/C25H16FN5O2/c1-30-20-10-4-3-9-19(20)28-23(30)16(15-27)14-17-24(33-21-11-5-2-8-18(21)26)29-22-12-6-7-13-31(22)25(17)32/h2-14H,1H3/b16-14+
InChIKeyOHAJNAGWTTXGDU-JQIJEIRASA-N
XLogP4.58
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile 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 (E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 6198844) is (E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C/c2c(Oc3ccccc3F)nc3ccccn3c2=O)nc2ccccc21.
What is the InChIKey of (E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is OHAJNAGWTTXGDU-JQIJEIRASA-N. The full InChI is InChI=1S/C25H16FN5O2/c1-30-20-10-4-3-9-19(20)28-23(30)16(15-27)14-17-24(33-21-11-5-2-8-18(21)26)29-22-12-6-7-13-31(22)25(17)32/h2-14H,1H3/b16-14+.
What are the key properties of (E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 437.43 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6198844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).