6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine

C13H14N4O3 — CID 80966351

IUPAC6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(N)cc(Oc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H14N4O3/c1-8(2)13-15-11(14)7-12(16-13)20-10-5-3-9(4-6-10)17(18)19/h3-8H,1-2H3,(H2,14,15,16)
InChIKeyLMBIXYWOWZFZRZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.88
Rot. Bonds4

About 6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine

6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine (PubChem CID 80966351) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine
PubChem CID80966351
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(N)cc(Oc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H14N4O3/c1-8(2)13-15-11(14)7-12(16-13)20-10-5-3-9(4-6-10)17(18)19/h3-8H,1-2H3,(H2,14,15,16)
InChIKeyLMBIXYWOWZFZRZ-UHFFFAOYSA-N
XLogP2.88
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.88
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-(4-chlorophenoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80965679
2-[4-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxyphenyl]acetonitrile
CID 80965676
6-(3-chloro-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80963670
3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80965673
[4-methyl-6-(4-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80920854
6-[3-(dimethylamino)phenoxy]-2-propan-2-ylpyrimidin-4-amine
CID 80962777
4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine
CID 80870871
4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42846022
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
6-(2,5-dimethylphenoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80966556
2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
CID 42846020
2-cyclopropyl-4-methyl-6-(4-nitrophenoxy)pyrimidine
CID 122135394

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine (CID 80966351) is 6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine is CC(C)c1nc(N)cc(Oc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is LMBIXYWOWZFZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8(2)13-15-11(14)7-12(16-13)20-10-5-3-9(4-6-10)17(18)19/h3-8H,1-2H3,(H2,14,15,16).
What are the key properties of 6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine?
6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 274.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 80966351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).