4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine

C11H8BrClN4O3 — CID 80738864

IUPAC4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1cc(Cl)nc(N)n1
InChIInChI=1S/C11H8BrClN4O3/c1-5-2-6(12)3-7(17(18)19)10(5)20-9-4-8(13)15-11(14)16-9/h2-4H,1H3,(H2,14,15,16)
InChIKeyNQVISJBVGGJKML-UHFFFAOYSA-N
MW359.57 g/mol
LogP3.48
Rot. Bonds3

About 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine

4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine (PubChem CID 80738864) has the molecular formula C11H8BrClN4O3 and a molecular weight of 359.57 g/mol. Its IUPAC name is 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
PubChem CID80738864
Molecular FormulaC11H8BrClN4O3
Molecular Weight359.57 g/mol
Exact Mass357.95
IUPAC Name4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1cc(Cl)nc(N)n1
InChIInChI=1S/C11H8BrClN4O3/c1-5-2-6(12)3-7(17(18)19)10(5)20-9-4-8(13)15-11(14)16-9/h2-4H,1H3,(H2,14,15,16)
InChIKeyNQVISJBVGGJKML-UHFFFAOYSA-N
XLogP3.48
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.57
LogP ≤ 53.48
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-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine
CID 80870756
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine
CID 80878479
4-chloro-6-(2,6-dibromo-4-nitrophenoxy)pyrimidin-2-amine
CID 80740183
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloro-2,5-dimethylpyrimidine
CID 79842513
[6-(4-bromo-2-methyl-6-nitrophenoxy)pyrazin-2-yl]hydrazine
CID 80923460
5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene
CID 114847142
6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile
CID 79843012
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676504
2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile
CID 107059109
3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine
CID 165114514
2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 80606234
5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene
CID 79842105

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine?
The IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine (CID 80738864) is 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine.
What is the SMILES notation for 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine?
The canonical SMILES for 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine is Cc1cc(Br)cc([N+](=O)[O-])c1Oc1cc(Cl)nc(N)n1.
What is the InChIKey of 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine?
The InChIKey is NQVISJBVGGJKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN4O3/c1-5-2-6(12)3-7(17(18)19)10(5)20-9-4-8(13)15-11(14)16-9/h2-4H,1H3,(H2,14,15,16).
What are the key properties of 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine?
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine has a molecular weight of 359.57 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine is sourced from PubChem (CID 80738864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).