4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine

C12H13BrN4 — CID 79917140

IUPAC4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine
SMILESCC(Nc1ncncc1N)c1cccc(Br)c1
InChIInChI=1S/C12H13BrN4/c1-8(9-3-2-4-10(13)5-9)17-12-11(14)6-15-7-16-12/h2-8H,14H2,1H3,(H,15,16,17)
InChIKeyJONOBGLYAZQJHQ-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.99
Rot. Bonds3

About 4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine

4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine (PubChem CID 79917140) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is 4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine
PubChem CID79917140
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC Name4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine
SMILESCC(Nc1ncncc1N)c1cccc(Br)c1
InChIInChI=1S/C12H13BrN4/c1-8(9-3-2-4-10(13)5-9)17-12-11(14)6-15-7-16-12/h2-8H,14H2,1H3,(H,15,16,17)
InChIKeyJONOBGLYAZQJHQ-UHFFFAOYSA-N
XLogP2.99
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[1-(3-bromophenyl)ethyl]-3-methylpyridine-2,5-diamine
CID 62475884
4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80808005
2-N-[1-(3-bromophenyl)ethyl]pyrazine-2,6-diamine
CID 78988750
4-N-(1-pyridin-2-ylethyl)pyrimidine-4,5-diamine
CID 79916401
4-N-[1-(3-bromophenyl)ethyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80807914
N-[1-(3-bromophenyl)ethyl]-6-hydrazinylpyrazin-2-amine
CID 80905386
5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66027953
4-N-[1-(3-bromophenyl)ethyl]-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80986912
4-N-[1-(3-bromophenyl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 80808089
4-N-(1-phenylpropyl)pyrimidine-4,5-diamine
CID 79916019
1-(3-bromophenyl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62758584
N-[1-(3-fluorophenyl)ethyl]-5-iodopyrimidin-4-amine
CID 66342562

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine (CID 79917140) is 4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine is CC(Nc1ncncc1N)c1cccc(Br)c1.
What is the InChIKey of 4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine?
The InChIKey is JONOBGLYAZQJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4/c1-8(9-3-2-4-10(13)5-9)17-12-11(14)6-15-7-16-12/h2-8H,14H2,1H3,(H,15,16,17).
What are the key properties of 4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine?
4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine has a molecular weight of 293.17 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 79917140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).