(E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile

C22H15FN4O2S — CID 56684013

IUPAC(E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile
SMILESCc1cccn2c(=O)c(/C=C(\C#N)Nc3cccs3)c(Oc3ccccc3F)nc12
InChIInChI=1S/C22H15FN4O2S/c1-14-6-4-10-27-20(14)26-21(29-18-8-3-2-7-17(18)23)16(22(27)28)12-15(13-24)25-19-9-5-11-30-19/h2-12,25H,1H3/b15-12+
InChIKeyAFPQMBXPUILXMZ-NTCAYCPXSA-N
MW418.45 g/mol
LogP4.97
Rot. Bonds5

About (E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile

(E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile (PubChem CID 56684013) has the molecular formula C22H15FN4O2S and a molecular weight of 418.45 g/mol. Its IUPAC name is (E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile
PubChem CID56684013
Molecular FormulaC22H15FN4O2S
Molecular Weight418.45 g/mol
Exact Mass418.09
IUPAC Name(E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile
SMILESCc1cccn2c(=O)c(/C=C(\C#N)Nc3cccs3)c(Oc3ccccc3F)nc12
InChIInChI=1S/C22H15FN4O2S/c1-14-6-4-10-27-20(14)26-21(29-18-8-3-2-7-17(18)23)16(22(27)28)12-15(13-24)25-19-9-5-11-30-19/h2-12,25H,1H3/b15-12+
InChIKeyAFPQMBXPUILXMZ-NTCAYCPXSA-N
XLogP4.97
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile (CID 56684013) is (E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile is Cc1cccn2c(=O)c(/C=C(\C#N)Nc3cccs3)c(Oc3ccccc3F)nc12.
What is the InChIKey of (E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile?
The InChIKey is AFPQMBXPUILXMZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H15FN4O2S/c1-14-6-4-10-27-20(14)26-21(29-18-8-3-2-7-17(18)23)16(22(27)28)12-15(13-24)25-19-9-5-11-30-19/h2-12,25H,1H3/b15-12+.
What are the key properties of (E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile?
(E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile has a molecular weight of 418.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 56684013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).