3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one

C25H22N4O4 — CID 155677564

IUPAC3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4)n3)cc2oc1=O
InChIInChI=1S/C25H22N4O4/c1-16(30)22-23(29-11-13-32-14-12-29)19-8-7-18(15-21(19)33-24(22)31)27-25-26-10-9-20(28-25)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,26,27,28)
InChIKeyAPRLEKXLWNOBKU-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.03
Rot. Bonds5

About 3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one

3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one (PubChem CID 155677564) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one.

Molecular Properties

Compound Name3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one
PubChem CID155677564
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4)n3)cc2oc1=O
InChIInChI=1S/C25H22N4O4/c1-16(30)22-23(29-11-13-32-14-12-29)19-8-7-18(15-21(19)33-24(22)31)27-25-26-10-9-20(28-25)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,26,27,28)
InChIKeyAPRLEKXLWNOBKU-UHFFFAOYSA-N
XLogP4.03
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one?
The IUPAC name of 3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one (CID 155677564) is 3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one.
What is the SMILES notation for 3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one?
The canonical SMILES for 3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one is CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4)n3)cc2oc1=O.
What is the InChIKey of 3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one?
The InChIKey is APRLEKXLWNOBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16(30)22-23(29-11-13-32-14-12-29)19-8-7-18(15-21(19)33-24(22)31)27-25-26-10-9-20(28-25)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,26,27,28).
What are the key properties of 3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one?
3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one has a molecular weight of 442.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one is sourced from PubChem (CID 155677564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).