4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide

C21H30N6O5 — CID 54451189

IUPAC4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide
SMILESCNC(=O)CN1Cc2ccc(OCCCC(=O)NN3CCOCC3)cc2N=C1NC(C)=O
InChIInChI=1S/C21H30N6O5/c1-15(28)23-21-24-18-12-17(6-5-16(18)13-26(21)14-20(30)22-2)32-9-3-4-19(29)25-27-7-10-31-11-8-27/h5-6,12H,3-4,7-11,13-14H2,1-2H3,(H,22,30)(H,25,29)(H,23,24,28)
InChIKeyWVBYKESBMGUGRZ-UHFFFAOYSA-N
MW446.51 g/mol
LogP-0.11
Rot. Bonds8

About 4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide

4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide (PubChem CID 54451189) has the molecular formula C21H30N6O5 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide.

Molecular Properties

Compound Name4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide
PubChem CID54451189
Molecular FormulaC21H30N6O5
Molecular Weight446.51 g/mol
Exact Mass446.23
IUPAC Name4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide
SMILESCNC(=O)CN1Cc2ccc(OCCCC(=O)NN3CCOCC3)cc2N=C1NC(C)=O
InChIInChI=1S/C21H30N6O5/c1-15(28)23-21-24-18-12-17(6-5-16(18)13-26(21)14-20(30)22-2)32-9-3-4-19(29)25-27-7-10-31-11-8-27/h5-6,12H,3-4,7-11,13-14H2,1-2H3,(H,22,30)(H,25,29)(H,23,24,28)
InChIKeyWVBYKESBMGUGRZ-UHFFFAOYSA-N
XLogP-0.11
TPSA124.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide?
The IUPAC name of 4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide (CID 54451189) is 4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide.
What is the SMILES notation for 4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide?
The canonical SMILES for 4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide is CNC(=O)CN1Cc2ccc(OCCCC(=O)NN3CCOCC3)cc2N=C1NC(C)=O.
What is the InChIKey of 4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide?
The InChIKey is WVBYKESBMGUGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O5/c1-15(28)23-21-24-18-12-17(6-5-16(18)13-26(21)14-20(30)22-2)32-9-3-4-19(29)25-27-7-10-31-11-8-27/h5-6,12H,3-4,7-11,13-14H2,1-2H3,(H,22,30)(H,25,29)(H,23,24,28).
What are the key properties of 4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide?
4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide has a molecular weight of 446.51 g/mol, XLogP of -0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide is sourced from PubChem (CID 54451189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).