N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine

C13H13BrN4O3 — CID 22533101

IUPACN-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
SMILESCC(C)Oc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN4O3/c1-8(2)21-13-11(18(19)20)12(15-7-16-13)17-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,15,16,17)
InChIKeyPHFVFWBRPSEIIK-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.68
Rot. Bonds5

About N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine

N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine (PubChem CID 22533101) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
PubChem CID22533101
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC NameN-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
SMILESCC(C)Oc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN4O3/c1-8(2)21-13-11(18(19)20)12(15-7-16-13)17-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,15,16,17)
InChIKeyPHFVFWBRPSEIIK-UHFFFAOYSA-N
XLogP3.68
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.68
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

N-(3-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22532428
5-nitro-6-propan-2-yloxy-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537314
2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22533848
N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538149
6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 62100522
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
N-(4-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493830
N-(4-bromophenyl)-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22533105
6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486597
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754
N-(4-chloro-2-methylphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 23485135
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The IUPAC name of N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine (CID 22533101) is N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine is CC(C)Oc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
The InChIKey is PHFVFWBRPSEIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-8(2)21-13-11(18(19)20)12(15-7-16-13)17-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,15,16,17).
What are the key properties of N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine?
N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine has a molecular weight of 353.18 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine is sourced from PubChem (CID 22533101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).