5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine

C13H13BrN4O3 — CID 80875914

IUPAC5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
SMILESCCNc1ncc(Br)c(Oc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H13BrN4O3/c1-3-15-13-16-7-9(14)12(17-13)21-11-6-4-5-10(8(11)2)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyDKCVKWAEAHLELR-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.68
Rot. Bonds5

About 5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine

5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine (PubChem CID 80875914) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
PubChem CID80875914
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
SMILESCCNc1ncc(Br)c(Oc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H13BrN4O3/c1-3-15-13-16-7-9(14)12(17-13)21-11-6-4-5-10(8(11)2)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyDKCVKWAEAHLELR-UHFFFAOYSA-N
XLogP3.68
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.68
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'}

Analyze 5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875908
5-fluoro-N-methyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875822
5-bromo-N-ethyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 80864968
N-ethyl-5-methyl-4-(5-methyl-2-nitrophenoxy)pyrimidin-2-amine
CID 80879033
[5-bromo-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80920594
4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80880446
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
5-bromo-4-(2,5-dibromo-4-methoxyphenoxy)-N-ethylpyrimidin-2-amine
CID 80881149
4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63735054
N-ethyl-6-(2-fluoro-3-methylphenoxy)-5-nitropyridin-2-amine
CID 107662749
5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875910
2-methyl-5-(2-methyl-3-nitrophenoxy)pyridine
CID 69456314

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine (CID 80875914) is 5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine is CCNc1ncc(Br)c(Oc2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine?
The InChIKey is DKCVKWAEAHLELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-3-15-13-16-7-9(14)12(17-13)21-11-6-4-5-10(8(11)2)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine?
5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine has a molecular weight of 353.18 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine is sourced from PubChem (CID 80875914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).