4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine

C12H11ClN4O3 — CID 80873261

IUPAC4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine
SMILESCCNc1nccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C12H11ClN4O3/c1-2-14-12-15-6-5-11(16-12)20-8-3-4-10(17(18)19)9(13)7-8/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyBTYHYLAFHZTPDI-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.26
Rot. Bonds5

About 4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine

4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine (PubChem CID 80873261) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine
PubChem CID80873261
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine
SMILESCCNc1nccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C12H11ClN4O3/c1-2-14-12-15-6-5-11(16-12)20-8-3-4-10(17(18)19)9(13)7-8/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyBTYHYLAFHZTPDI-UHFFFAOYSA-N
XLogP3.26
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.26
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

N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine
CID 80875415
2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
CID 4649042
[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633382
2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66458482
4-(3-chloro-4-nitrophenoxy)pyridine-2-carboxylic acid
CID 62111596
6-(3-chloro-4-nitrophenoxy)pyrazin-2-amine
CID 80647936
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490
2-(3-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 78977364
N-ethyl-4-methoxypyrimidin-2-amine
CID 20510275
4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80880446

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine?
The IUPAC name of 4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine (CID 80873261) is 4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine?
The canonical SMILES for 4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine is CCNc1nccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1.
What is the InChIKey of 4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine?
The InChIKey is BTYHYLAFHZTPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-2-14-12-15-6-5-11(16-12)20-8-3-4-10(17(18)19)9(13)7-8/h3-7H,2H2,1H3,(H,14,15,16).
What are the key properties of 4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine?
4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine has a molecular weight of 294.70 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 80873261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).