6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione

C21H23BrN4O3 — CID 46537618

IUPAC6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
SMILESCOCCN(Cc1ccccc1Br)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H23BrN4O3/c1-29-12-11-25(14-16-9-5-6-10-17(16)22)18-19(23)26(21(28)24-20(18)27)13-15-7-3-2-4-8-15/h2-10H,11-14,23H2,1H3,(H,24,27,28)
InChIKeyQVOIYRYPEHOTST-UHFFFAOYSA-N
MW459.34 g/mol
LogP2.58
Rot. Bonds8

About 6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione (PubChem CID 46537618) has the molecular formula C21H23BrN4O3 and a molecular weight of 459.34 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
PubChem CID46537618
Molecular FormulaC21H23BrN4O3
Molecular Weight459.34 g/mol
Exact Mass458.10
IUPAC Name6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
SMILESCOCCN(Cc1ccccc1Br)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H23BrN4O3/c1-29-12-11-25(14-16-9-5-6-10-17(16)22)18-19(23)26(21(28)24-20(18)27)13-15-7-3-2-4-8-15/h2-10H,11-14,23H2,1H3,(H,24,27,28)
InChIKeyQVOIYRYPEHOTST-UHFFFAOYSA-N
XLogP2.58
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]-N,N-dimethylbenzamide
CID 55989757
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
CID 2366653
6-amino-1-benzyl-5-[(7-chloroquinolin-8-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
CID 60506277
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(4-phenylphenyl)acetamide
CID 55534656
6-amino-1-benzyl-5-[benzyl-[(2-chlorophenyl)methyl]amino]pyrimidine-2,4-dione
CID 34646156
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26120760
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(cyclopropylcarbamoyl)acetamide
CID 55535917
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469
6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 38777857
6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione
CID 36947650
6-amino-1-benzyl-5-[benzyl-[(2-nitrophenyl)methyl]amino]pyrimidine-2,4-dione
CID 34646790

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione (CID 46537618) is 6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione is COCCN(Cc1ccccc1Br)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
The InChIKey is QVOIYRYPEHOTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3/c1-29-12-11-25(14-16-9-5-6-10-17(16)22)18-19(23)26(21(28)24-20(18)27)13-15-7-3-2-4-8-15/h2-10H,11-14,23H2,1H3,(H,24,27,28).
What are the key properties of 6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione has a molecular weight of 459.34 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione is sourced from PubChem (CID 46537618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).