(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide

C19H13FN4O3 — CID 2015777

IUPAC(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O
InChIInChI=1S/C19H13FN4O3/c1-22-17(25)12(11-21)10-13-18(27-15-7-3-2-6-14(15)20)23-16-8-4-5-9-24(16)19(13)26/h2-10H,1H3,(H,22,25)/b12-10+
InChIKeyDXVSYKYPRJFZGM-ZRDIBKRKSA-N
MW364.34 g/mol
LogP2.28
Rot. Bonds4

About (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide

(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide (PubChem CID 2015777) has the molecular formula C19H13FN4O3 and a molecular weight of 364.34 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
PubChem CID2015777
Molecular FormulaC19H13FN4O3
Molecular Weight364.34 g/mol
Exact Mass364.10
IUPAC Name(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O
InChIInChI=1S/C19H13FN4O3/c1-22-17(25)12(11-21)10-13-18(27-15-7-3-2-6-14(15)20)23-16-8-4-5-9-24(16)19(13)26/h2-10H,1H3,(H,22,25)/b12-10+
InChIKeyDXVSYKYPRJFZGM-ZRDIBKRKSA-N
XLogP2.28
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide (CID 2015777) is (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O.
What is the InChIKey of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide?
The InChIKey is DXVSYKYPRJFZGM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H13FN4O3/c1-22-17(25)12(11-21)10-13-18(27-15-7-3-2-6-14(15)20)23-16-8-4-5-9-24(16)19(13)26/h2-10H,1H3,(H,22,25)/b12-10+.
What are the key properties of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide?
(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide has a molecular weight of 364.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 2015777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).