6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine

C17H13BrN4O3 — CID 22532481

IUPAC6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN4O3/c1-11-3-2-4-13(9-11)21-16-15(22(23)24)17(20-10-19-16)25-14-7-5-12(18)6-8-14/h2-10H,1H3,(H,19,20,21)
InChIKeyDRPQNBATVSYKAV-UHFFFAOYSA-N
MW401.22 g/mol
LogP4.99
Rot. Bonds5

About 6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine

6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 22532481) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is 6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
PubChem CID22532481
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Name6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN4O3/c1-11-3-2-4-13(9-11)21-16-15(22(23)24)17(20-10-19-16)25-14-7-5-12(18)6-8-14/h2-10H,1H3,(H,19,20,21)
InChIKeyDRPQNBATVSYKAV-UHFFFAOYSA-N
XLogP4.99
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
6-(4-bromophenoxy)-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525695
6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485820
N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538149
N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22532428
1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479127
N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22532545
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349
6-(4-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482786
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
N-(3,5-dimethylphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23479525

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine (CID 22532481) is 6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine is Cc1cccc(Nc2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is DRPQNBATVSYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c1-11-3-2-4-13(9-11)21-16-15(22(23)24)17(20-10-19-16)25-14-7-5-12(18)6-8-14/h2-10H,1H3,(H,19,20,21).
What are the key properties of 6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 401.22 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22532481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).