4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide

C25H27N5O3 — CID 70039793

IUPAC4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
SMILESCc1cccc(Nc2ncnc3ccc(NC(=O)C=CCN4CC(=O)OCC4(C)C)cc23)c1
InChIInChI=1S/C25H27N5O3/c1-17-6-4-7-18(12-17)29-24-20-13-19(9-10-21(20)26-16-27-24)28-22(31)8-5-11-30-14-23(32)33-15-25(30,2)3/h4-10,12-13,16H,11,14-15H2,1-3H3,(H,28,31)(H,26,27,29)
InChIKeyMAKHHXFUVNJXNI-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.81
Rot. Bonds6

About 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide

4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide (PubChem CID 70039793) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
PubChem CID70039793
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
SMILESCc1cccc(Nc2ncnc3ccc(NC(=O)C=CCN4CC(=O)OCC4(C)C)cc23)c1
InChIInChI=1S/C25H27N5O3/c1-17-6-4-7-18(12-17)29-24-20-13-19(9-10-21(20)26-16-27-24)28-22(31)8-5-11-30-14-23(32)33-15-25(30,2)3/h4-10,12-13,16H,11,14-15H2,1-3H3,(H,28,31)(H,26,27,29)
InChIKeyMAKHHXFUVNJXNI-UHFFFAOYSA-N
XLogP3.81
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide?
The IUPAC name of 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide (CID 70039793) is 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide?
The canonical SMILES for 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide is Cc1cccc(Nc2ncnc3ccc(NC(=O)C=CCN4CC(=O)OCC4(C)C)cc23)c1.
What is the InChIKey of 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide?
The InChIKey is MAKHHXFUVNJXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-6-4-7-18(12-17)29-24-20-13-19(9-10-21(20)26-16-27-24)28-22(31)8-5-11-30-14-23(32)33-15-25(30,2)3/h4-10,12-13,16H,11,14-15H2,1-3H3,(H,28,31)(H,26,27,29).
What are the key properties of 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide?
4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide has a molecular weight of 445.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 70039793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).