N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

C16H20N8O3 — CID 4055851

IUPACN-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESO=[N+]([O-])c1ccc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)o1
InChIInChI=1S/C16H20N8O3/c25-24(26)13-6-5-12(27-13)11-17-21-14-18-15(22-7-1-2-8-22)20-16(19-14)23-9-3-4-10-23/h5-6,11H,1-4,7-10H2,(H,18,19,20,21)
InChIKeySKUFHMTWCCQOFP-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.02
Rot. Bonds6

About N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 4055851) has the molecular formula C16H20N8O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID4055851
Molecular FormulaC16H20N8O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC NameN-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESO=[N+]([O-])c1ccc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)o1
InChIInChI=1S/C16H20N8O3/c25-24(26)13-6-5-12(27-13)11-17-21-14-18-15(22-7-1-2-8-22)20-16(19-14)23-9-3-4-10-23/h5-6,11H,1-4,7-10H2,(H,18,19,20,21)
InChIKeySKUFHMTWCCQOFP-UHFFFAOYSA-N
XLogP2.02
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 6087718
4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56698753
N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 2844460
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine
CID 6244076
N-[(4-chlorophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3938710
2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 45125653
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930
2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135479235
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol
CID 4166602
4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 4055851) is N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is O=[N+]([O-])c1ccc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is SKUFHMTWCCQOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O3/c25-24(26)13-6-5-12(27-13)11-17-21-14-18-15(22-7-1-2-8-22)20-16(19-14)23-9-3-4-10-23/h5-6,11H,1-4,7-10H2,(H,18,19,20,21).
What are the key properties of N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 372.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 4055851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).