(E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C25H24N4O4 — CID 2001575

IUPAC(E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1cccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)N2CCOCC2)c1C
InChIInChI=1S/C25H24N4O4/c1-16-6-4-8-21(18(16)3)33-23-20(25(31)29-9-5-7-17(2)22(29)27-23)14-19(15-26)24(30)28-10-12-32-13-11-28/h4-9,14H,10-13H2,1-3H3/b19-14+
InChIKeyHDWJUEAXDKEUDC-XMHGGMMESA-N
MW444.49 g/mol
LogP3.18
Rot. Bonds4

About (E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 2001575) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is (E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID2001575
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name(E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1cccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)N2CCOCC2)c1C
InChIInChI=1S/C25H24N4O4/c1-16-6-4-8-21(18(16)3)33-23-20(25(31)29-9-5-7-17(2)22(29)27-23)14-19(15-26)24(30)28-10-12-32-13-11-28/h4-9,14H,10-13H2,1-3H3/b19-14+
InChIKeyHDWJUEAXDKEUDC-XMHGGMMESA-N
XLogP3.18
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 2001575) is (E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)N2CCOCC2)c1C.
What is the InChIKey of (E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is HDWJUEAXDKEUDC-XMHGGMMESA-N. The full InChI is InChI=1S/C25H24N4O4/c1-16-6-4-8-21(18(16)3)33-23-20(25(31)29-9-5-7-17(2)22(29)27-23)14-19(15-26)24(30)28-10-12-32-13-11-28/h4-9,14H,10-13H2,1-3H3/b19-14+.
What are the key properties of (E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 444.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2001575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).