propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate

C16H21N3O2 — CID 133473380

IUPACpropan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate
SMILESCc1cccc2c(NCCCC(=O)OC(C)C)ncnc12
InChIInChI=1S/C16H21N3O2/c1-11(2)21-14(20)8-5-9-17-16-13-7-4-6-12(3)15(13)18-10-19-16/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,17,18,19)
InChIKeyQNWFGIHZOOKNMC-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.08
Rot. Bonds6

About propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate

propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate (PubChem CID 133473380) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate
PubChem CID133473380
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namepropan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate
SMILESCc1cccc2c(NCCCC(=O)OC(C)C)ncnc12
InChIInChI=1S/C16H21N3O2/c1-11(2)21-14(20)8-5-9-17-16-13-7-4-6-12(3)15(13)18-10-19-16/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,17,18,19)
InChIKeyQNWFGIHZOOKNMC-UHFFFAOYSA-N
XLogP3.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate?
The IUPAC name of propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate (CID 133473380) is propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate.
What is the SMILES notation for propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate?
The canonical SMILES for propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate is Cc1cccc2c(NCCCC(=O)OC(C)C)ncnc12.
What is the InChIKey of propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate?
The InChIKey is QNWFGIHZOOKNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)21-14(20)8-5-9-17-16-13-7-4-6-12(3)15(13)18-10-19-16/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,17,18,19).
What are the key properties of propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate?
propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate has a molecular weight of 287.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(8-methylquinazolin-4-yl)amino]butanoate is sourced from PubChem (CID 133473380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).