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

C13H13BrN4O3 — CID 103589699

IUPAC6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1c(N)ncnc1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN4O3/c1-7(2)11-12(15)16-6-17-13(11)21-10-4-8(14)3-9(5-10)18(19)20/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyPQSRTYUVGSVUPF-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.65
Rot. Bonds4

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

6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine (PubChem CID 103589699) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
PubChem CID103589699
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1c(N)ncnc1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN4O3/c1-7(2)11-12(15)16-6-17-13(11)21-10-4-8(14)3-9(5-10)18(19)20/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyPQSRTYUVGSVUPF-UHFFFAOYSA-N
XLogP3.65
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.65
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-methylpyrimidin-4-amine
CID 103589669
6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80871465
6-(4-bromophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80863794
6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80880750
6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 103589656
(1R)-1-[5-(3-bromo-5-nitrophenoxy)-2-pyridinyl]ethanamine
CID 103588798
(1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine
CID 103588811
(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588801
1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588795
3-bromo-2-(3-bromo-5-nitrophenoxy)-5-chloropyridine
CID 103589278
6-(4-bromo-2-fluorophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80881778
4-(6-amino-5-propan-2-ylpyrimidin-4-yl)oxybenzamide
CID 80882078

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine (CID 103589699) is 6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine is CC(C)c1c(N)ncnc1Oc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is PQSRTYUVGSVUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-7(2)11-12(15)16-6-17-13(11)21-10-4-8(14)3-9(5-10)18(19)20/h3-7H,1-2H3,(H2,15,16,17).
What are the key properties of 6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine?
6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 353.18 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 103589699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).