4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine

C13H12ClN3O3 — CID 63735054

IUPAC4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
SMILESCCc1c(Cl)ncnc1Oc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H12ClN3O3/c1-3-9-12(14)15-7-16-13(9)20-11-6-4-5-10(8(11)2)17(18)19/h4-7H,3H2,1-2H3
InChIKeySPWZBIGETMDFEY-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.70
Rot. Bonds4

About 4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine

4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine (PubChem CID 63735054) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
PubChem CID63735054
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
SMILESCCc1c(Cl)ncnc1Oc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H12ClN3O3/c1-3-9-12(14)15-7-16-13(9)20-11-6-4-5-10(8(11)2)17(18)19/h4-7H,3H2,1-2H3
InChIKeySPWZBIGETMDFEY-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

5-methyl-6-(2-methyl-3-nitrophenoxy)pyrimidin-4-amine
CID 80875823
4-chloro-5-ethyl-6-(2-ethylphenoxy)pyrimidine
CID 55229669
4-chloro-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 61277340
4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 63736434
4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63734876
6-(2-chloro-6-nitrophenoxy)-5-ethylpyrimidin-4-amine
CID 107719391
4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine
CID 104831666
5-ethyl-N-methyl-6-(2-nitrophenoxy)pyrimidin-4-amine
CID 80875427
4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine
CID 107089174
4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
CID 107088337
1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032203
6-(4,5-dichloro-2-nitrophenoxy)-5-ethylpyrimidin-4-amine
CID 107501817

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine?
The IUPAC name of 4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine (CID 63735054) is 4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine.
What is the SMILES notation for 4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine?
The canonical SMILES for 4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine is CCc1c(Cl)ncnc1Oc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine?
The InChIKey is SPWZBIGETMDFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-3-9-12(14)15-7-16-13(9)20-11-6-4-5-10(8(11)2)17(18)19/h4-7H,3H2,1-2H3.
What are the key properties of 4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine?
4-chloro-5-ethyl-6-(2-methyl-3-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-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine is sourced from PubChem (CID 63735054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).