4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine

C13H12ClN3O3 — CID 80944763

IUPAC4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine
SMILESCCc1nc(Cl)cc(Oc2ccc(C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12ClN3O3/c1-3-12-15-11(14)7-13(16-12)20-10-5-4-8(2)6-9(10)17(18)19/h4-7H,3H2,1-2H3
InChIKeyALSDIBMONIMFPH-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.70
Rot. Bonds4

About 4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine

4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine (PubChem CID 80944763) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine
PubChem CID80944763
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine
SMILESCCc1nc(Cl)cc(Oc2ccc(C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12ClN3O3/c1-3-12-15-11(14)7-13(16-12)20-10-5-4-8(2)6-9(10)17(18)19/h4-7H,3H2,1-2H3
InChIKeyALSDIBMONIMFPH-UHFFFAOYSA-N
XLogP3.70
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-2-ethyl-6-(4-ethyl-2-nitrophenoxy)pyrimidine
CID 80938633
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626
4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine
CID 80974397
4-chloro-6-(2-chloro-5-methylphenoxy)-2-ethylpyrimidine
CID 80942843
6-(4-chloro-2-nitrophenoxy)-2-ethylpyrimidin-4-amine
CID 80941048
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
4-chloro-6-(4-chloro-2-methylphenoxy)-2-ethylpyrimidine
CID 80944599
6-(4-bromo-2-nitrophenoxy)-2-ethyl-N-methylpyrimidin-4-amine
CID 80939103
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
[6-(5-chloro-2-nitrophenoxy)-2-ethylpyrimidin-4-yl]hydrazine
CID 80938296
4-chloro-2-ethyl-6-naphthalen-1-yloxypyrimidine
CID 80944144

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine?
The IUPAC name of 4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine (CID 80944763) is 4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine?
The canonical SMILES for 4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine is CCc1nc(Cl)cc(Oc2ccc(C)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine?
The InChIKey is ALSDIBMONIMFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-3-12-15-11(14)7-13(16-12)20-10-5-4-8(2)6-9(10)17(18)19/h4-7H,3H2,1-2H3.
What are the key properties of 4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine?
4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine has a molecular weight of 293.71 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine is sourced from PubChem (CID 80944763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).