2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate

C25H30N4O5 — CID 70412121

IUPAC2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate
SMILESCC(C)COC(=O)CN1Cc2cc(C(=O)C(=O)N(CCO)Cc3ccccc3)ccc2N=C1N
InChIInChI=1S/C25H30N4O5/c1-17(2)16-34-22(31)15-29-14-20-12-19(8-9-21(20)27-25(29)26)23(32)24(33)28(10-11-30)13-18-6-4-3-5-7-18/h3-9,12,17,30H,10-11,13-16H2,1-2H3,(H2,26,27)
InChIKeyUCEIEFYSWXYMKX-UHFFFAOYSA-N
MW466.54 g/mol
LogP1.85
Rot. Bonds10

About 2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate

2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate (PubChem CID 70412121) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate
PubChem CID70412121
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate
SMILESCC(C)COC(=O)CN1Cc2cc(C(=O)C(=O)N(CCO)Cc3ccccc3)ccc2N=C1N
InChIInChI=1S/C25H30N4O5/c1-17(2)16-34-22(31)15-29-14-20-12-19(8-9-21(20)27-25(29)26)23(32)24(33)28(10-11-30)13-18-6-4-3-5-7-18/h3-9,12,17,30H,10-11,13-16H2,1-2H3,(H2,26,27)
InChIKeyUCEIEFYSWXYMKX-UHFFFAOYSA-N
XLogP1.85
TPSA125.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate (CID 70412121) is 2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate is CC(C)COC(=O)CN1Cc2cc(C(=O)C(=O)N(CCO)Cc3ccccc3)ccc2N=C1N.
What is the InChIKey of 2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate?
The InChIKey is UCEIEFYSWXYMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-17(2)16-34-22(31)15-29-14-20-12-19(8-9-21(20)27-25(29)26)23(32)24(33)28(10-11-30)13-18-6-4-3-5-7-18/h3-9,12,17,30H,10-11,13-16H2,1-2H3,(H2,26,27).
What are the key properties of 2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate?
2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate has a molecular weight of 466.54 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-amino-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoacetyl]-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 70412121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).