[2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate

C25H21N3O5 — CID 3724544

IUPAC[2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)C(OC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O5/c1-16(29)33-22(17-8-4-3-5-9-17)24(30)27-28-23(18-12-14-19(32-2)15-13-18)26-21-11-7-6-10-20(21)25(28)31/h3-15,22H,1-2H3,(H,27,30)
InChIKeyNDNYSSPUFBHWDS-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.45
Rot. Bonds6

About [2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate

[2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate (PubChem CID 3724544) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is [2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate
PubChem CID3724544
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name[2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)C(OC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O5/c1-16(29)33-22(17-8-4-3-5-9-17)24(30)27-28-23(18-12-14-19(32-2)15-13-18)26-21-11-7-6-10-20(21)25(28)31/h3-15,22H,1-2H3,(H,27,30)
InChIKeyNDNYSSPUFBHWDS-UHFFFAOYSA-N
XLogP3.45
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate (CID 3724544) is [2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate is COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)C(OC(C)=O)c2ccccc2)cc1.
What is the InChIKey of [2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate?
The InChIKey is NDNYSSPUFBHWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-16(29)33-22(17-8-4-3-5-9-17)24(30)27-28-23(18-12-14-19(32-2)15-13-18)26-21-11-7-6-10-20(21)25(28)31/h3-15,22H,1-2H3,(H,27,30).
What are the key properties of [2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate?
[2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 443.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]amino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 3724544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).