N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine

C13H15N5O3 — CID 22538087

IUPACN-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
SMILESCCC(C)Nc1ncnc(Oc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-3-9(2)17-12-11(18(19)20)13(16-8-15-12)21-10-5-4-6-14-7-10/h4-9H,3H2,1-2H3,(H,15,16,17)
InChIKeyGGIJJODRVKKKCO-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.78
Rot. Bonds6

About N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine

N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine (PubChem CID 22538087) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
PubChem CID22538087
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
SMILESCCC(C)Nc1ncnc(Oc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-3-9(2)17-12-11(18(19)20)13(16-8-15-12)21-10-5-4-6-14-7-10/h4-9H,3H2,1-2H3,(H,15,16,17)
InChIKeyGGIJJODRVKKKCO-UHFFFAOYSA-N
XLogP2.78
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537387
N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538940
N-(3,5-dimethylphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23479525
N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538076
N-(6-methyl-2-pyridinyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23480933
5-nitro-N-(2-piperidin-1-ylethyl)-6-pyridin-3-yloxypyrimidin-4-amine
CID 22526120
N-(2-bromophenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22532209
N'-(5-nitro-6-pyridin-3-yloxypyrimidin-4-yl)-2-phenoxyacetohydrazide
CID 22537114
N-(2,5-dimethoxyphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23494864
4-(2-methoxyphenoxy)-5-nitro-6-pyridin-3-yloxypyrimidine
CID 22538100
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490772
N-(2,4-dichlorophenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22534167

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine?
The IUPAC name of N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine (CID 22538087) is N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine.
What is the SMILES notation for N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine?
The canonical SMILES for N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine is CCC(C)Nc1ncnc(Oc2cccnc2)c1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine?
The InChIKey is GGIJJODRVKKKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-3-9(2)17-12-11(18(19)20)13(16-8-15-12)21-10-5-4-6-14-7-10/h4-9H,3H2,1-2H3,(H,15,16,17).
What are the key properties of N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine?
N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine has a molecular weight of 289.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine is sourced from PubChem (CID 22538087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).