5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine

C11H8BrClN4O3 — CID 80872739

IUPAC5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8BrClN4O3/c1-14-11-15-5-7(12)10(16-11)20-9-4-6(13)2-3-8(9)17(18)19/h2-5H,1H3,(H,14,15,16)
InChIKeyGMSFRKWKSCNNBR-UHFFFAOYSA-N
MW359.57 g/mol
LogP3.63
Rot. Bonds4

About 5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine

5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine (PubChem CID 80872739) has the molecular formula C11H8BrClN4O3 and a molecular weight of 359.57 g/mol. Its IUPAC name is 5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
PubChem CID80872739
Molecular FormulaC11H8BrClN4O3
Molecular Weight359.57 g/mol
Exact Mass357.95
IUPAC Name5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8BrClN4O3/c1-14-11-15-5-7(12)10(16-11)20-9-4-6(13)2-3-8(9)17(18)19/h2-5H,1H3,(H,14,15,16)
InChIKeyGMSFRKWKSCNNBR-UHFFFAOYSA-N
XLogP3.63
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.57
LogP ≤ 53.63
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

4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80873875
5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80880025
5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80875623
4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80880446
[5-bromo-4-(4,5-dichloro-2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 107501836
5-bromo-2-chloro-4-(5-fluoro-2-nitrophenoxy)pyrimidine
CID 79075513
6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80873099
5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine
CID 80871950
4-(2-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 103013829
4-(5-chloro-2-nitrophenoxy)-N-methylaniline
CID 115471949
5-bromo-4-(2-fluoro-5-methylphenoxy)-N-methylpyrimidin-2-amine
CID 80877608
5-bromo-4-(4-bromo-2-fluorophenoxy)-N-methylpyrimidin-2-amine
CID 80881931

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine (CID 80872739) is 5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine is CNc1ncc(Br)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine?
The InChIKey is GMSFRKWKSCNNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN4O3/c1-14-11-15-5-7(12)10(16-11)20-9-4-6(13)2-3-8(9)17(18)19/h2-5H,1H3,(H,14,15,16).
What are the key properties of 5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine?
5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine has a molecular weight of 359.57 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80872739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).