4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine

C7H9N5O2 — CID 80770430

IUPAC4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N5O2/c8-6-5(12(13)14)7(10-3-9-6)11-4-1-2-4/h3-4H,1-2H2,(H3,8,9,10,11)
InChIKeyDHFPMOZKRAAEST-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.54
Rot. Bonds3

About 4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine

4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80770430) has the molecular formula C7H9N5O2 and a molecular weight of 195.18 g/mol. Its IUPAC name is 4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
PubChem CID80770430
Molecular FormulaC7H9N5O2
Molecular Weight195.18 g/mol
Exact Mass195.08
IUPAC Name4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N5O2/c8-6-5(12(13)14)7(10-3-9-6)11-4-1-2-4/h3-4H,1-2H2,(H3,8,9,10,11)
InChIKeyDHFPMOZKRAAEST-UHFFFAOYSA-N
XLogP0.54
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.54
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-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 80837382
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
CID 107855427
4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
CID 80826806
4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80800116
4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 80805623
4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine
CID 114122156
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
CID 80780873
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide
CID 80849403
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol
CID 80829831
(1R,2S,3R,5R)-3-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10265938

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine (CID 80770430) is 4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine is Nc1ncnc(NC2CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is DHFPMOZKRAAEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2/c8-6-5(12(13)14)7(10-3-9-6)11-4-1-2-4/h3-4H,1-2H2,(H3,8,9,10,11).
What are the key properties of 4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine?
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 195.18 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80770430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).