3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium

C12H18N7O3+ — CID 7461097

IUPAC3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium
SMILESNc1nc(NCCC[NH3+])nc(NCc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N7O3/c13-4-2-5-15-12-17-10(14)9(19(20)21)11(18-12)16-7-8-3-1-6-22-8/h1,3,6H,2,4-5,7,13H2,(H4,14,15,16,17,18)/p+1
InChIKeyAOIGGSBAIMFUDV-UHFFFAOYSA-O
MW308.32 g/mol
LogP0.22
Rot. Bonds8

About 3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium

3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium (PubChem CID 7461097) has the molecular formula C12H18N7O3+ and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium.

Molecular Properties

Compound Name3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium
PubChem CID7461097
Molecular FormulaC12H18N7O3+
Molecular Weight308.32 g/mol
Exact Mass308.15
IUPAC Name3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium
SMILESNc1nc(NCCC[NH3+])nc(NCc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N7O3/c13-4-2-5-15-12-17-10(14)9(19(20)21)11(18-12)16-7-8-3-1-6-22-8/h1,3,6H,2,4-5,7,13H2,(H4,14,15,16,17,18)/p+1
InChIKeyAOIGGSBAIMFUDV-UHFFFAOYSA-O
XLogP0.22
TPSA159.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze 3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium with MolForge

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Related Compounds

2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3268515
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 4044963
4-bromo-N-(furan-2-ylmethyl)-3-nitropyridin-2-amine
CID 24903357
6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82458984
6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22528636
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494617
6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528665
2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 3116177
6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526926
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492
3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7480450

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium?
The IUPAC name of 3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium (CID 7461097) is 3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium.
What is the SMILES notation for 3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium?
The canonical SMILES for 3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium is Nc1nc(NCCC[NH3+])nc(NCc2ccco2)c1[N+](=O)[O-].
What is the InChIKey of 3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium?
The InChIKey is AOIGGSBAIMFUDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N7O3/c13-4-2-5-15-12-17-10(14)9(19(20)21)11(18-12)16-7-8-3-1-6-22-8/h1,3,6H,2,4-5,7,13H2,(H4,14,15,16,17,18)/p+1.
What are the key properties of 3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium?
3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium has a molecular weight of 308.32 g/mol, XLogP of 0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(furan-2-ylmethylamino)-5-nitropyrimidin-2-yl]amino]propylazanium is sourced from PubChem (CID 7461097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).