6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine

C12H11ClN4O3 — CID 80942269

IUPAC6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine
SMILESCCc1nc(N)cc(Oc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C12H11ClN4O3/c1-2-11-15-10(14)6-12(16-11)20-9-5-7(17(18)19)3-4-8(9)13/h3-6H,2H2,1H3,(H2,14,15,16)
InChIKeyOHPQNXKKVMZHBE-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.98
Rot. Bonds4

About 6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine

6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine (PubChem CID 80942269) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine
PubChem CID80942269
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine
SMILESCCc1nc(N)cc(Oc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C12H11ClN4O3/c1-2-11-15-10(14)6-12(16-11)20-9-5-7(17(18)19)3-4-8(9)13/h3-6H,2H2,1H3,(H2,14,15,16)
InChIKeyOHPQNXKKVMZHBE-UHFFFAOYSA-N
XLogP2.98
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.98
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

2-ethyl-6-(2-methoxy-5-nitrophenoxy)pyrimidin-4-amine
CID 80938897
6-(4-chloro-2-nitrophenoxy)-2-ethylpyrimidin-4-amine
CID 80941048
4-(2-chloro-5-nitrophenoxy)pyrimidin-2-amine
CID 80879396
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
4-chloro-6-(2-chloro-5-methylphenoxy)-2-ethylpyrimidine
CID 80942843
6-(2-bromo-4-chlorophenoxy)-2-ethylpyrimidin-4-amine
CID 80941349
4-(5-bromo-2-chlorophenoxy)-6-chloro-2-ethylpyrimidine
CID 80943851
1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine
CID 115995697
6-(2-nitrophenoxy)-2-propylpyrimidin-4-amine
CID 80950579
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626
2-ethyl-6-(2-methoxyphenoxy)pyrimidin-4-amine
CID 80941255
4-chloro-6-(2-methoxy-4-nitrophenoxy)pyrimidin-2-amine
CID 78916228

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine?
The IUPAC name of 6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine (CID 80942269) is 6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine?
The canonical SMILES for 6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine is CCc1nc(N)cc(Oc2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine?
The InChIKey is OHPQNXKKVMZHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-2-11-15-10(14)6-12(16-11)20-9-5-7(17(18)19)3-4-8(9)13/h3-6H,2H2,1H3,(H2,14,15,16).
What are the key properties of 6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine?
6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine has a molecular weight of 294.70 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine is sourced from PubChem (CID 80942269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).