6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione

C20H21BrN4O3S — CID 55841447

IUPAC6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
SMILESCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1cc(Br)cs1
InChIInChI=1S/C20H21BrN4O3S/c1-23(10-15-8-14(21)12-29-15)11-16(26)17-18(22)25(20(28)24(2)19(17)27)9-13-6-4-3-5-7-13/h3-8,12H,9-11,22H2,1-2H3
InChIKeyGQMISQBIPADZJG-UHFFFAOYSA-N
MW477.38 g/mol
LogP2.32
Rot. Bonds7

About 6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione (PubChem CID 55841447) has the molecular formula C20H21BrN4O3S and a molecular weight of 477.38 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
PubChem CID55841447
Molecular FormulaC20H21BrN4O3S
Molecular Weight477.38 g/mol
Exact Mass476.05
IUPAC Name6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
SMILESCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1cc(Br)cs1
InChIInChI=1S/C20H21BrN4O3S/c1-23(10-15-8-14(21)12-29-15)11-16(26)17-18(22)25(20(28)24(2)19(17)27)9-13-6-4-3-5-7-13/h3-8,12H,9-11,22H2,1-2H3
InChIKeyGQMISQBIPADZJG-UHFFFAOYSA-N
XLogP2.32
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-1-benzyl-5-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 4793867
6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067
6-amino-1-benzyl-3-methyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685169
6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione
CID 16577799
6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione
CID 56509256
2-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 71902916
6-amino-1-benzyl-5-[2-[(3-chlorophenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2483737
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 4592474
6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2115380
6-amino-3-methyl-5-[2-[methyl(naphthalen-2-ylmethyl)amino]acetyl]-1-propylpyrimidine-2,4-dione
CID 9261415
6-amino-1-benzyl-5-[2-[(4-chlorophenyl)methyl-cyclopropylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 55838710
6-amino-5-[2-[(3-chlorophenyl)methyl-methylamino]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 27249624

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione (CID 55841447) is 6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione is CN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1cc(Br)cs1.
What is the InChIKey of 6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is GQMISQBIPADZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S/c1-23(10-15-8-14(21)12-29-15)11-16(26)17-18(22)25(20(28)24(2)19(17)27)9-13-6-4-3-5-7-13/h3-8,12H,9-11,22H2,1-2H3.
What are the key properties of 6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 477.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 55841447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).