N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline

C22H21BrN4 — CID 23965934

IUPACN-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline
SMILESCc1cc(C)n2c(Br)c(CN(Cc3ccccc3)c3ccccc3)nc2n1
InChIInChI=1S/C22H21BrN4/c1-16-13-17(2)27-21(23)20(25-22(27)24-16)15-26(19-11-7-4-8-12-19)14-18-9-5-3-6-10-18/h3-13H,14-15H2,1-2H3
InChIKeyABJYUVUDFGKOEO-UHFFFAOYSA-N
MW421.34 g/mol
LogP5.32
Rot. Bonds5

About N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline

N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline (PubChem CID 23965934) has the molecular formula C22H21BrN4 and a molecular weight of 421.34 g/mol. Its IUPAC name is N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline.

Molecular Properties

Compound NameN-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline
PubChem CID23965934
Molecular FormulaC22H21BrN4
Molecular Weight421.34 g/mol
Exact Mass420.09
IUPAC NameN-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline
SMILESCc1cc(C)n2c(Br)c(CN(Cc3ccccc3)c3ccccc3)nc2n1
InChIInChI=1S/C22H21BrN4/c1-16-13-17(2)27-21(23)20(25-22(27)24-16)15-26(19-11-7-4-8-12-19)14-18-9-5-3-6-10-18/h3-13H,14-15H2,1-2H3
InChIKeyABJYUVUDFGKOEO-UHFFFAOYSA-N
XLogP5.32
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline?
The IUPAC name of N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline (CID 23965934) is N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline.
What is the SMILES notation for N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline?
The canonical SMILES for N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline is Cc1cc(C)n2c(Br)c(CN(Cc3ccccc3)c3ccccc3)nc2n1.
What is the InChIKey of N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline?
The InChIKey is ABJYUVUDFGKOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4/c1-16-13-17(2)27-21(23)20(25-22(27)24-16)15-26(19-11-7-4-8-12-19)14-18-9-5-3-6-10-18/h3-13H,14-15H2,1-2H3.
What are the key properties of N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline?
N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline has a molecular weight of 421.34 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]aniline is sourced from PubChem (CID 23965934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).