4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine

C11H15N5O2 — CID 80800116

IUPAC4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NC(C2CC2)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O2/c12-10-9(16(17)18)11(14-5-13-10)15-8(6-1-2-6)7-3-4-7/h5-8H,1-4H2,(H3,12,13,14,15)
InChIKeyTZMCGNNNJIIGHT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.57
Rot. Bonds5

About 4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine

4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80800116) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID80800116
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NC(C2CC2)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O2/c12-10-9(16(17)18)11(14-5-13-10)15-8(6-1-2-6)7-3-4-7/h5-8H,1-4H2,(H3,12,13,14,15)
InChIKeyTZMCGNNNJIIGHT-UHFFFAOYSA-N
XLogP1.57
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
CID 80780873
N-(dicyclopropylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80897108
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol
CID 80829831
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
5-nitro-4-N-[1-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80781177
4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
CID 80826806
4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 80837382
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine
CID 80803735
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
CID 107855427

Frequently Asked Questions

What is the IUPAC name of 4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine (CID 80800116) is 4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine is Nc1ncnc(NC(C2CC2)C2CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is TZMCGNNNJIIGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c12-10-9(16(17)18)11(14-5-13-10)15-8(6-1-2-6)7-3-4-7/h5-8H,1-4H2,(H3,12,13,14,15).
What are the key properties of 4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine?
4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 249.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80800116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).