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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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-hydrazinyl-5-nitropyrimidin-4-amine
CID 106043390
6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile
CID 106048232
6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 106034578
4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 114139877
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
CID 106378473
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-6-methyl-3-nitropyridin-2-amine
CID 81136342
2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 106327542
2-hydrazinyl-N-[(2-methylpyrazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 114045034
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 106041223
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine
CID 79579430

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).