[(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium

C13H25N6O2+ — CID 7067003

IUPAC[(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium
SMILESCC[NH+](CC)CCC[C@H](C)Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N6O2/c1-4-18(5-2)8-6-7-10(3)17-13-11(19(20)21)12(14)15-9-16-13/h9-10H,4-8H2,1-3H3,(H3,14,15,16,17)/p+1/t10-/m0/s1
InChIKeyFKJUDAMJFOFLRM-JTQLQIEISA-O
MW297.38 g/mol
LogP0.47
Rot. Bonds9

About [(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium

[(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium (PubChem CID 7067003) has the molecular formula C13H25N6O2+ and a molecular weight of 297.38 g/mol. Its IUPAC name is [(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium.

Molecular Properties

Compound Name[(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium
PubChem CID7067003
Molecular FormulaC13H25N6O2+
Molecular Weight297.38 g/mol
Exact Mass297.20
IUPAC Name[(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium
SMILESCC[NH+](CC)CCC[C@H](C)Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N6O2/c1-4-18(5-2)8-6-7-10(3)17-13-11(19(20)21)12(14)15-9-16-13/h9-10H,4-8H2,1-3H3,(H3,14,15,16,17)/p+1/t10-/m0/s1
InChIKeyFKJUDAMJFOFLRM-JTQLQIEISA-O
XLogP0.47
TPSA111.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.47
H-Bond Donors ≤ 53
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-heptan-2-yl-5-nitropyrimidine-4,6-diamine
CID 80803735
6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
CID 55035621
4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
CID 80780873
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
5-nitro-4-N-[1-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80781177
4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80800116
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
CID 80793356
4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 80801401

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium?
The IUPAC name of [(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium (CID 7067003) is [(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium.
What is the SMILES notation for [(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium?
The canonical SMILES for [(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium is CC[NH+](CC)CCC[C@H](C)Nc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of [(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium?
The InChIKey is FKJUDAMJFOFLRM-JTQLQIEISA-O. The full InChI is InChI=1S/C13H24N6O2/c1-4-18(5-2)8-6-7-10(3)17-13-11(19(20)21)12(14)15-9-16-13/h9-10H,4-8H2,1-3H3,(H3,14,15,16,17)/p+1/t10-/m0/s1.
What are the key properties of [(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium?
[(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium has a molecular weight of 297.38 g/mol, XLogP of 0.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium is sourced from PubChem (CID 7067003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).