N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine

C17H22BrN3 — CID 107915641

IUPACN-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2nc(C)c(CNC(C)C)c(C)n2)c(Br)c1
InChIInChI=1S/C17H22BrN3/c1-10(2)19-9-15-12(4)20-17(21-13(15)5)14-7-6-11(3)8-16(14)18/h6-8,10,19H,9H2,1-5H3
InChIKeyWRYQZMSSLODPFF-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.33
Rot. Bonds4

About N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine

N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine (PubChem CID 107915641) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
PubChem CID107915641
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC NameN-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2nc(C)c(CNC(C)C)c(C)n2)c(Br)c1
InChIInChI=1S/C17H22BrN3/c1-10(2)19-9-15-12(4)20-17(21-13(15)5)14-7-6-11(3)8-16(14)18/h6-8,10,19H,9H2,1-5H3
InChIKeyWRYQZMSSLODPFF-UHFFFAOYSA-N
XLogP4.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
CID 62746192
N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]ethanamine
CID 107915637
N-[[2-(2-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
CID 62944754
(1S)-1-[2-(2-bromo-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanamine
CID 107915584
1-[2-(2-bromo-4-methylphenyl)-6-methylpyrimidin-4-yl]-N-methylmethanamine
CID 114015474
(1R)-1-[2-(2-bromo-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 114015484
N-[[2-(3-bromo-5-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
CID 66424703
N-[(2-bromo-5-methylphenyl)methyl]propan-2-amine
CID 81110490
N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
CID 63089028
2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 107915347
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 114015509
N-[[2-(3-chloro-2-pyridinyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
CID 103445354

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine (CID 107915641) is N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine is Cc1ccc(-c2nc(C)c(CNC(C)C)c(C)n2)c(Br)c1.
What is the InChIKey of N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine?
The InChIKey is WRYQZMSSLODPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-10(2)19-9-15-12(4)20-17(21-13(15)5)14-7-6-11(3)8-16(14)18/h6-8,10,19H,9H2,1-5H3.
What are the key properties of N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine?
N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine has a molecular weight of 348.29 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 107915641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).