N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine

C13H14N4O3 — CID 80875927

IUPACN-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine
SMILESCCNc1cc(Oc2cccc(C)c2[N+](=O)[O-])ncn1
InChIInChI=1S/C13H14N4O3/c1-3-14-11-7-12(16-8-15-11)20-10-6-4-5-9(2)13(10)17(18)19/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyCUMSKVIFUJAYKT-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.92
Rot. Bonds5

About N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine

N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine (PubChem CID 80875927) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine
PubChem CID80875927
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine
SMILESCCNc1cc(Oc2cccc(C)c2[N+](=O)[O-])ncn1
InChIInChI=1S/C13H14N4O3/c1-3-14-11-7-12(16-8-15-11)20-10-6-4-5-9(2)13(10)17(18)19/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyCUMSKVIFUJAYKT-UHFFFAOYSA-N
XLogP2.92
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.92
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-(2,4-dimethylphenoxy)-N-ethylpyrimidin-4-amine
CID 80862829
6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
CID 80872389
6-(2-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80875228
6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80878863
6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
CID 103484581
6-(2-tert-butyl-5-methylphenoxy)-N-ethylpyrimidin-4-amine
CID 80864924
6-(2,4-difluorophenoxy)-N-ethylpyrimidin-4-amine
CID 80862793
6-(2-butan-2-ylphenoxy)-N-ethylpyrimidin-4-amine
CID 80881551
6-(3,4-dimethylphenoxy)-N-ethylpyrimidin-4-amine
CID 80863903
8-methyl-4-(3-methyl-2-nitrophenoxy)quinazoline
CID 133391380
5-methyl-4-(3-methyl-2-nitrophenoxy)quinazoline
CID 133391332
N-ethyl-6-(2-nitrophenoxy)pyridin-2-amine
CID 80875324

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine?
The IUPAC name of N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine (CID 80875927) is N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine is CCNc1cc(Oc2cccc(C)c2[N+](=O)[O-])ncn1.
What is the InChIKey of N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine?
The InChIKey is CUMSKVIFUJAYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-14-11-7-12(16-8-15-11)20-10-6-4-5-9(2)13(10)17(18)19/h4-8H,3H2,1-2H3,(H,14,15,16).
What are the key properties of N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine?
N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine has a molecular weight of 274.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine is sourced from PubChem (CID 80875927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).