N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine

C9H15N5O2 — CID 115303176

IUPACN,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine
SMILESCNCC(C)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H15N5O2/c1-7(3-10-2)4-11-9-12-5-8(6-13-9)14(15)16/h5-7,10H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyOXWFXSSJPUBYQY-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.65
Rot. Bonds6

About N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine

N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine (PubChem CID 115303176) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine
PubChem CID115303176
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC NameN,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine
SMILESCNCC(C)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H15N5O2/c1-7(3-10-2)4-11-9-12-5-8(6-13-9)14(15)16/h5-7,10H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyOXWFXSSJPUBYQY-UHFFFAOYSA-N
XLogP0.65
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.65
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

3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756
N,2-dimethyl-N'-(5-nitro-2-pyridinyl)propane-1,3-diamine
CID 115303127
3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol
CID 104626095
2-[[2-methyl-3-(methylamino)propyl]amino]-5-nitropyridine-3-carboxamide
CID 115303189
N,2-dimethyl-N'-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine
CID 102771459
2-hydroxy-3-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 106170845
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
N-but-2-ynyl-5-nitropyrimidin-2-amine
CID 104626226
N-(5-chloro-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 115303224
N-(5-bromo-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 113282676
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine?
The IUPAC name of N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine (CID 115303176) is N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine?
The canonical SMILES for N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine is CNCC(C)CNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine?
The InChIKey is OXWFXSSJPUBYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-7(3-10-2)4-11-9-12-5-8(6-13-9)14(15)16/h5-7,10H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine?
N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine has a molecular weight of 225.25 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 115303176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).