benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate

C25H23N3O3 — CID 44574659

IUPACbenzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate
SMILESCc1ccc(Cn2cnc3ccc(NC(=O)OCc4ccccc4)cc3c2=O)cc1C
InChIInChI=1S/C25H23N3O3/c1-17-8-9-20(12-18(17)2)14-28-16-26-23-11-10-21(13-22(23)24(28)29)27-25(30)31-15-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3,(H,27,30)
InChIKeyHFTPWWWEDCJNRU-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.81
Rot. Bonds5

About benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate

benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate (PubChem CID 44574659) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate
PubChem CID44574659
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Namebenzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate
SMILESCc1ccc(Cn2cnc3ccc(NC(=O)OCc4ccccc4)cc3c2=O)cc1C
InChIInChI=1S/C25H23N3O3/c1-17-8-9-20(12-18(17)2)14-28-16-26-23-11-10-21(13-22(23)24(28)29)27-25(30)31-15-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3,(H,27,30)
InChIKeyHFTPWWWEDCJNRU-UHFFFAOYSA-N
XLogP4.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate?
The IUPAC name of benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate (CID 44574659) is benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate?
The canonical SMILES for benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate is Cc1ccc(Cn2cnc3ccc(NC(=O)OCc4ccccc4)cc3c2=O)cc1C.
What is the InChIKey of benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate?
The InChIKey is HFTPWWWEDCJNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17-8-9-20(12-18(17)2)14-28-16-26-23-11-10-21(13-22(23)24(28)29)27-25(30)31-15-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3,(H,27,30).
What are the key properties of benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate?
benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate has a molecular weight of 413.48 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(3,4-dimethylphenyl)methyl]-4-oxoquinazolin-6-yl]carbamate is sourced from PubChem (CID 44574659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).