6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine

C13H14N4O3 — CID 80871465

IUPAC6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1c(N)ncnc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O3/c1-8(2)11-12(14)15-7-16-13(11)20-10-5-3-4-9(6-10)17(18)19/h3-8H,1-2H3,(H2,14,15,16)
InChIKeySPZXWQNMOLCGAJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.88
Rot. Bonds4

About 6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine

6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine (PubChem CID 80871465) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
PubChem CID80871465
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1c(N)ncnc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O3/c1-8(2)11-12(14)15-7-16-13(11)20-10-5-3-4-9(6-10)17(18)19/h3-8H,1-2H3,(H2,14,15,16)
InChIKeySPZXWQNMOLCGAJ-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-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 103589699
6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80880750
6-(4-bromophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80863794
1-[2-fluoro-6-(3-nitrophenoxy)phenyl]ethanamine
CID 61030760
6-(3-bromo-5-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 103589669
5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80878595
6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine
CID 80876502
5-propan-2-yl-6-(4-propoxyphenoxy)pyrimidin-4-amine
CID 80874994
4-(6-amino-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80869737
6-naphthalen-1-yloxy-5-propan-2-ylpyrimidin-4-amine
CID 80865916
4-fluoro-6-(3-nitrophenoxy)pyrimidine
CID 115416148
[6-(3-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920516

Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine (CID 80871465) is 6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine is CC(C)c1c(N)ncnc1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is SPZXWQNMOLCGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8(2)11-12(14)15-7-16-13(11)20-10-5-3-4-9(6-10)17(18)19/h3-8H,1-2H3,(H2,14,15,16).
What are the key properties of 6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
6-(3-nitrophenoxy)-5-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-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 80871465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).