N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine

C12H14N6O2 — CID 52664309

IUPACN-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
SMILESO=[N+]([O-])c1cccnc1NCCCNc1ncccn1
InChIInChI=1S/C12H14N6O2/c19-18(20)10-4-1-5-13-11(10)14-6-2-7-15-12-16-8-3-9-17-12/h1,3-5,8-9H,2,6-7H2,(H,13,14)(H,15,16,17)
InChIKeyPGOFNKANUXWYNA-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.69
Rot. Bonds7

About N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine

N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine (PubChem CID 52664309) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
PubChem CID52664309
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC NameN-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
SMILESO=[N+]([O-])c1cccnc1NCCCNc1ncccn1
InChIInChI=1S/C12H14N6O2/c19-18(20)10-4-1-5-13-11(10)14-6-2-7-15-12-16-8-3-9-17-12/h1,3-5,8-9H,2,6-7H2,(H,13,14)(H,15,16,17)
InChIKeyPGOFNKANUXWYNA-UHFFFAOYSA-N
XLogP1.69
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310
N-[3-(methoxymethoxy)propyl]-3-nitropyridin-2-amine
CID 125423794
3-nitro-N-(3-pyrazol-1-ylpropyl)pyridin-2-amine
CID 112684451
4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide
CID 133275173
3-nitro-N-(5-piperidin-1-ylpentyl)pyridin-2-amine
CID 11361048
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
3-nitro-N-(2-pyrazol-1-ylethyl)pyridin-2-amine
CID 61068526
N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine
CID 133304898
N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306651
N-but-2-ynyl-3-nitropyridin-2-amine
CID 115869256
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridin-2-amine
CID 113253242

Frequently Asked Questions

What is the IUPAC name of N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine?
The IUPAC name of N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine (CID 52664309) is N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine?
The canonical SMILES for N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine is O=[N+]([O-])c1cccnc1NCCCNc1ncccn1.
What is the InChIKey of N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine?
The InChIKey is PGOFNKANUXWYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c19-18(20)10-4-1-5-13-11(10)14-6-2-7-15-12-16-8-3-9-17-12/h1,3-5,8-9H,2,6-7H2,(H,13,14)(H,15,16,17).
What are the key properties of N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine?
N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine has a molecular weight of 274.28 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine is sourced from PubChem (CID 52664309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).