N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine

C12H11BrN4O2 — CID 61147524

IUPACN-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])cn1)c1cccc(Br)c1
InChIInChI=1S/C12H11BrN4O2/c1-8(9-3-2-4-10(13)5-9)16-12-14-6-11(7-15-12)17(18)19/h2-8H,1H3,(H,14,15,16)
InChIKeyDUGQTOYVWMJRRU-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.32
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine

N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine (PubChem CID 61147524) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
PubChem CID61147524
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC NameN-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])cn1)c1cccc(Br)c1
InChIInChI=1S/C12H11BrN4O2/c1-8(9-3-2-4-10(13)5-9)16-12-14-6-11(7-15-12)17(18)19/h2-8H,1H3,(H,14,15,16)
InChIKeyDUGQTOYVWMJRRU-UHFFFAOYSA-N
XLogP3.32
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
CID 138041672
N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66280699
5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
CID 133467183
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 80732753
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43736577
N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline
CID 43725182
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
N-[(1S)-1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 7230667
N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55576460

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine (CID 61147524) is N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine is CC(Nc1ncc([N+](=O)[O-])cn1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine?
The InChIKey is DUGQTOYVWMJRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c1-8(9-3-2-4-10(13)5-9)16-12-14-6-11(7-15-12)17(18)19/h2-8H,1H3,(H,14,15,16).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine?
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine has a molecular weight of 323.15 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 61147524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).