6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine

C13H13ClN4O3 — CID 80878741

IUPAC6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine
SMILESCCNc1cc(Oc2ccc([N+](=O)[O-])cc2Cl)nc(C)n1
InChIInChI=1S/C13H13ClN4O3/c1-3-15-12-7-13(17-8(2)16-12)21-11-5-4-9(18(19)20)6-10(11)14/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyVMJMRCQGMYPSFA-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.57
Rot. Bonds5

About 6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine

6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine (PubChem CID 80878741) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine
PubChem CID80878741
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine
SMILESCCNc1cc(Oc2ccc([N+](=O)[O-])cc2Cl)nc(C)n1
InChIInChI=1S/C13H13ClN4O3/c1-3-15-12-7-13(17-8(2)16-12)21-11-5-4-9(18(19)20)6-10(11)14/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyVMJMRCQGMYPSFA-UHFFFAOYSA-N
XLogP3.57
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.57
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

[6-(2-methoxy-5-nitrophenoxy)-2-methylpyrimidin-4-yl]hydrazine
CID 80912867
[2-methyl-6-(2-methyl-5-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920604
6-(2-methoxy-5-nitrophenoxy)-N,2-dimethylpyrimidin-4-amine
CID 80878849
4-(2-chloro-4-nitrophenoxy)-N,6-dimethylpyrimidin-2-amine
CID 80871357
2-(2-chloro-4-nitrophenoxy)-6-methylpyridine-4-carbonitrile
CID 114766888
6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80878734
6-[(2-chloro-4-nitrophenoxy)methyl]-N-ethylpyridin-2-amine
CID 79233930
6-(4-bromo-2-chlorophenoxy)-2-methyl-N-propylpyrimidin-4-amine
CID 80881920
N-ethyl-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine
CID 103176355
3-(2-chloro-4-nitrophenoxy)-1-methylpyrazole
CID 166540212
[6-(2-chloro-4-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920687
4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine
CID 80870871

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine (CID 80878741) is 6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine is CCNc1cc(Oc2ccc([N+](=O)[O-])cc2Cl)nc(C)n1.
What is the InChIKey of 6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine?
The InChIKey is VMJMRCQGMYPSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-3-15-12-7-13(17-8(2)16-12)21-11-5-4-9(18(19)20)6-10(11)14/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine?
6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine has a molecular weight of 308.73 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine is sourced from PubChem (CID 80878741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).