5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione

C16H18BrN3O2 — CID 119123644

IUPAC5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNC2CCc3c(Br)cccc32)c(=O)n(C)c1=O
InChIInChI=1S/C16H18BrN3O2/c1-19-9-10(15(21)20(2)16(19)22)8-18-14-7-6-11-12(14)4-3-5-13(11)17/h3-5,9,14,18H,6-8H2,1-2H3
InChIKeyRITHGYWGRLEHKA-UHFFFAOYSA-N
MW364.24 g/mol
LogP1.62
Rot. Bonds3

About 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione

5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 119123644) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID119123644
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNC2CCc3c(Br)cccc32)c(=O)n(C)c1=O
InChIInChI=1S/C16H18BrN3O2/c1-19-9-10(15(21)20(2)16(19)22)8-18-14-7-6-11-12(14)4-3-5-13(11)17/h3-5,9,14,18H,6-8H2,1-2H3
InChIKeyRITHGYWGRLEHKA-UHFFFAOYSA-N
XLogP1.62
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 119123644) is 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(CNC2CCc3c(Br)cccc32)c(=O)n(C)c1=O.
What is the InChIKey of 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is RITHGYWGRLEHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-19-9-10(15(21)20(2)16(19)22)8-18-14-7-6-11-12(14)4-3-5-13(11)17/h3-5,9,14,18H,6-8H2,1-2H3.
What are the key properties of 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 364.24 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 119123644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).