N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide

C21H22BrN3O3 — CID 51046760

IUPACN-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide
SMILESCCC(C)n1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2Br)c1=O
InChIInChI=1S/C21H22BrN3O3/c1-3-14(2)25-20(27)16-9-5-7-11-18(16)24(21(25)28)13-19(26)23-12-15-8-4-6-10-17(15)22/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)
InChIKeyJFIKFGATPYOUEU-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.21
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide

N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide (PubChem CID 51046760) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide
PubChem CID51046760
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC NameN-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide
SMILESCCC(C)n1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2Br)c1=O
InChIInChI=1S/C21H22BrN3O3/c1-3-14(2)25-20(27)16-9-5-7-11-18(16)24(21(25)28)13-19(26)23-12-15-8-4-6-10-17(15)22/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)
InChIKeyJFIKFGATPYOUEU-UHFFFAOYSA-N
XLogP3.21
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)-N-propylacetamide
CID 51046763
2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)-N-(2-methylphenyl)acetamide
CID 51046709
2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 51046705
2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)-N-(2,5-difluorophenyl)acetamide
CID 51046736
2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)-N-ethyl-N-(4-ethylphenyl)acetamide
CID 51046752
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-butan-2-ylquinazoline-2,4-dione
CID 51046744
3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129366
N-benzyl-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502382
3-amino-N-[(2-bromophenyl)methyl]butanamide
CID 61402410
N-[(2R)-butan-2-yl]-2-(2,4-dioxo-3-propylquinazolin-1-yl)acetamide
CID 51696247
N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]acetamide
CID 6502350
N-[(2-chlorophenyl)methyl]-2-[3-(furan-2-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 6502114

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide (CID 51046760) is N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide is CCC(C)n1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2Br)c1=O.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide?
The InChIKey is JFIKFGATPYOUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-3-14(2)25-20(27)16-9-5-7-11-18(16)24(21(25)28)13-19(26)23-12-15-8-4-6-10-17(15)22/h4-11,14H,3,12-13H2,1-2H3,(H,23,26).
What are the key properties of N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide?
N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide has a molecular weight of 444.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-(3-butan-2-yl-2,4-dioxoquinazolin-1-yl)acetamide is sourced from PubChem (CID 51046760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).