3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C25H20F2N4O4 — CID 155677597

IUPAC3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4c(F)cccc4F)n3)cc2oc1=O
InChIInChI=1S/C25H20F2N4O4/c1-14(32)21-23(31-9-11-34-12-10-31)16-6-5-15(13-20(16)35-24(21)33)29-25-28-8-7-19(30-25)22-17(26)3-2-4-18(22)27/h2-8,13H,9-12H2,1H3,(H,28,29,30)
InChIKeyGUNJVVRBBQEUJG-UHFFFAOYSA-N
MW478.46 g/mol
LogP4.31
Rot. Bonds5

About 3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677597) has the molecular formula C25H20F2N4O4 and a molecular weight of 478.46 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID155677597
Molecular FormulaC25H20F2N4O4
Molecular Weight478.46 g/mol
Exact Mass478.15
IUPAC Name3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4c(F)cccc4F)n3)cc2oc1=O
InChIInChI=1S/C25H20F2N4O4/c1-14(32)21-23(31-9-11-34-12-10-31)16-6-5-15(13-20(16)35-24(21)33)29-25-28-8-7-19(30-25)22-17(26)3-2-4-18(22)27/h2-8,13H,9-12H2,1H3,(H,28,29,30)
InChIKeyGUNJVVRBBQEUJG-UHFFFAOYSA-N
XLogP4.31
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.31
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-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677597) is 3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4c(F)cccc4F)n3)cc2oc1=O.
What is the InChIKey of 3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is GUNJVVRBBQEUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O4/c1-14(32)21-23(31-9-11-34-12-10-31)16-6-5-15(13-20(16)35-24(21)33)29-25-28-8-7-19(30-25)22-17(26)3-2-4-18(22)27/h2-8,13H,9-12H2,1H3,(H,28,29,30).
What are the key properties of 3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 478.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).