butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate

C21H23N3O2 — CID 4729055

IUPACbutan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
SMILESCCC(C)OC(=O)CNc1nc(-c2ccccc2)c2cc(C)ccc2n1
InChIInChI=1S/C21H23N3O2/c1-4-15(3)26-19(25)13-22-21-23-18-11-10-14(2)12-17(18)20(24-21)16-8-6-5-7-9-16/h5-12,15H,4,13H2,1-3H3,(H,22,23,24)
InChIKeyDEJFXJOKMZVPLO-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.36
Rot. Bonds6

About butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate

butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate (PubChem CID 4729055) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
PubChem CID4729055
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namebutan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
SMILESCCC(C)OC(=O)CNc1nc(-c2ccccc2)c2cc(C)ccc2n1
InChIInChI=1S/C21H23N3O2/c1-4-15(3)26-19(25)13-22-21-23-18-11-10-14(2)12-17(18)20(24-21)16-8-6-5-7-9-16/h5-12,15H,4,13H2,1-3H3,(H,22,23,24)
InChIKeyDEJFXJOKMZVPLO-UHFFFAOYSA-N
XLogP4.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate?
The IUPAC name of butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate (CID 4729055) is butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate.
What is the SMILES notation for butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate?
The canonical SMILES for butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate is CCC(C)OC(=O)CNc1nc(-c2ccccc2)c2cc(C)ccc2n1.
What is the InChIKey of butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate?
The InChIKey is DEJFXJOKMZVPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-15(3)26-19(25)13-22-21-23-18-11-10-14(2)12-17(18)20(24-21)16-8-6-5-7-9-16/h5-12,15H,4,13H2,1-3H3,(H,22,23,24).
What are the key properties of butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate?
butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate has a molecular weight of 349.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate is sourced from PubChem (CID 4729055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).