4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine

C9H11N7O2 — CID 82875706

IUPAC4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCn1ccc(CNc2ncnc(N)c2[N+](=O)[O-])n1
InChIInChI=1S/C9H11N7O2/c1-15-3-2-6(14-15)4-11-9-7(16(17)18)8(10)12-5-13-9/h2-3,5H,4H2,1H3,(H3,10,11,12,13)
InChIKeyFDSAWEQVSRCZLJ-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.31
Rot. Bonds4

About 4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 82875706) has the molecular formula C9H11N7O2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID82875706
Molecular FormulaC9H11N7O2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCn1ccc(CNc2ncnc(N)c2[N+](=O)[O-])n1
InChIInChI=1S/C9H11N7O2/c1-15-3-2-6(14-15)4-11-9-7(16(17)18)8(10)12-5-13-9/h2-3,5H,4H2,1H3,(H3,10,11,12,13)
InChIKeyFDSAWEQVSRCZLJ-UHFFFAOYSA-N
XLogP0.31
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-ethyl-4-N-[(1-methylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
CID 82875067
4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 112672278
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80807868
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700
4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
CID 80822423
5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80827948
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873151
6-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 82875536
6-N-ethyl-5-methyl-4-N-[(1-methylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
CID 82874582
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine (CID 82875706) is 4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine is Cn1ccc(CNc2ncnc(N)c2[N+](=O)[O-])n1.
What is the InChIKey of 4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is FDSAWEQVSRCZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O2/c1-15-3-2-6(14-15)4-11-9-7(16(17)18)8(10)12-5-13-9/h2-3,5H,4H2,1H3,(H3,10,11,12,13).
What are the key properties of 4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 249.23 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 82875706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).