6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine

C12H16N6O3 — CID 22534887

IUPAC6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
SMILESCOCCNc1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O3/c1-8-6-9(2)17(16-8)12-10(18(19)20)11(14-7-15-12)13-4-5-21-3/h6-7H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyJXEQBDLARZFSJF-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.25
Rot. Bonds6

About 6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine

6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine (PubChem CID 22534887) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
PubChem CID22534887
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
SMILESCOCCNc1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O3/c1-8-6-9(2)17(16-8)12-10(18(19)20)11(14-7-15-12)13-4-5-21-3/h6-7H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyJXEQBDLARZFSJF-UHFFFAOYSA-N
XLogP1.25
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
CID 22538924
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
CID 22526012
6-imidazol-1-yl-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 22534884
6-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532939
6-(3,5-dimethylpyrazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532016
6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539034
2-[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 22530763
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
CID 22538664
6-(2,2-dimethylhydrazinyl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 22528115
4-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527926
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine (CID 22534887) is 6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine is COCCNc1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine?
The InChIKey is JXEQBDLARZFSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-8-6-9(2)17(16-8)12-10(18(19)20)11(14-7-15-12)13-4-5-21-3/h6-7H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine?
6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine has a molecular weight of 292.30 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22534887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).