4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine

C11H15N7O2 — CID 106041456

IUPAC4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
SMILESCNc1ncc([N+](=O)[O-])c(NCc2cnn(C)c2C)n1
InChIInChI=1S/C11H15N7O2/c1-7-8(5-15-17(7)3)4-13-10-9(18(19)20)6-14-11(12-2)16-10/h5-6H,4H2,1-3H3,(H2,12,13,14,16)
InChIKeyYNNZZNYFLLTTDW-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.08
Rot. Bonds5

About 4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine

4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine (PubChem CID 106041456) has the molecular formula C11H15N7O2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
PubChem CID106041456
Molecular FormulaC11H15N7O2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
SMILESCNc1ncc([N+](=O)[O-])c(NCc2cnn(C)c2C)n1
InChIInChI=1S/C11H15N7O2/c1-7-8(5-15-17(7)3)4-13-10-9(18(19)20)6-14-11(12-2)16-10/h5-6H,4H2,1-3H3,(H2,12,13,14,16)
InChIKeyYNNZZNYFLLTTDW-UHFFFAOYSA-N
XLogP1.08
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine (CID 106041456) is 4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine is CNc1ncc([N+](=O)[O-])c(NCc2cnn(C)c2C)n1.
What is the InChIKey of 4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is YNNZZNYFLLTTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2/c1-7-8(5-15-17(7)3)4-13-10-9(18(19)20)6-14-11(12-2)16-10/h5-6H,4H2,1-3H3,(H2,12,13,14,16).
What are the key properties of 4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine?
4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 277.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 106041456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).