N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine

C17H22BrN3 — CID 62745833

IUPACN-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nc(Cc2ccc(Br)cc2)nc1C
InChIInChI=1S/C17H22BrN3/c1-4-9-19-11-16-12(2)20-17(21-13(16)3)10-14-5-7-15(18)8-6-14/h5-8,19H,4,9-11H2,1-3H3
InChIKeyLCXLVJKNULQGOO-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.95
Rot. Bonds6

About N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine

N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 62745833) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
PubChem CID62745833
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC NameN-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nc(Cc2ccc(Br)cc2)nc1C
InChIInChI=1S/C17H22BrN3/c1-4-9-19-11-16-12(2)20-17(21-13(16)3)10-14-5-7-15(18)8-6-14/h5-8,19H,4,9-11H2,1-3H3
InChIKeyLCXLVJKNULQGOO-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4,6-dimethyl-2-[(3-methylphenyl)methyl]pyrimidin-5-yl]methyl]propan-1-amine
CID 62746002
2-[(4-bromophenyl)methyl]-6-methyl-N-propylpyrimidin-4-amine
CID 55135198
1-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 62744269
N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 61283101
N-[[4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808490
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273
2-[(4-bromophenyl)methyl]-N-propylpyrimidin-4-amine
CID 62191844
N-[2-[4,6-dimethyl-2-(pyridin-3-ylmethyl)pyrimidin-5-yl]ethyl]propan-1-amine
CID 62746685
2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]-N-methylethanamine
CID 62745455
N-[[4,6-dimethyl-2-(pyridin-3-ylmethyl)pyrimidin-5-yl]methyl]ethanamine
CID 62744955
N-[[3-[(4-bromophenyl)methoxy]-6-methyl-2-pyridinyl]methyl]propan-1-amine
CID 79157715
[2-[(4-bromophenyl)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]hydrazine
CID 62913700

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine (CID 62745833) is N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1c(C)nc(Cc2ccc(Br)cc2)nc1C.
What is the InChIKey of N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is LCXLVJKNULQGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-4-9-19-11-16-12(2)20-17(21-13(16)3)10-14-5-7-15(18)8-6-14/h5-8,19H,4,9-11H2,1-3H3.
What are the key properties of N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 348.29 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62745833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).