3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C26H22N6O4 — CID 164624554

IUPAC3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-n4cnc5ccccc54)n3)cc2oc1=O
InChIInChI=1S/C26H22N6O4/c1-16(33)23-24(31-10-12-35-13-11-31)18-7-6-17(14-21(18)36-25(23)34)29-26-27-9-8-22(30-26)32-15-28-19-4-2-3-5-20(19)32/h2-9,14-15H,10-13H2,1H3,(H,27,29,30)
InChIKeyCXEHNXFCEBAZQX-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.70
Rot. Bonds5

About 3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 164624554) has the molecular formula C26H22N6O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID164624554
Molecular FormulaC26H22N6O4
Molecular Weight482.50 g/mol
Exact Mass482.17
IUPAC Name3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-n4cnc5ccccc54)n3)cc2oc1=O
InChIInChI=1S/C26H22N6O4/c1-16(33)23-24(31-10-12-35-13-11-31)18-7-6-17(14-21(18)36-25(23)34)29-26-27-9-8-22(30-26)32-15-28-19-4-2-3-5-20(19)32/h2-9,14-15H,10-13H2,1H3,(H,27,29,30)
InChIKeyCXEHNXFCEBAZQX-UHFFFAOYSA-N
XLogP3.70
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 164624554) is 3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-n4cnc5ccccc54)n3)cc2oc1=O.
What is the InChIKey of 3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is CXEHNXFCEBAZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4/c1-16(33)23-24(31-10-12-35-13-11-31)18-7-6-17(14-21(18)36-25(23)34)29-26-27-9-8-22(30-26)32-15-28-19-4-2-3-5-20(19)32/h2-9,14-15H,10-13H2,1H3,(H,27,29,30).
What are the key properties of 3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 482.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 164624554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).