6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine

C12H18FN5 — CID 166735177

IUPAC6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine
SMILESC=C/C(F)=C\NCC(C)Nc1ccc(N)c(N)n1
InChIInChI=1S/C12H18FN5/c1-3-9(13)7-16-6-8(2)17-11-5-4-10(14)12(15)18-11/h3-5,7-8,16H,1,6,14H2,2H3,(H3,15,17,18)/b9-7+
InChIKeyXDWPIXPYRFVMEY-VQHVLOKHSA-N
MW251.31 g/mol
LogP1.63
Rot. Bonds6

About 6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine

6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine (PubChem CID 166735177) has the molecular formula C12H18FN5 and a molecular weight of 251.31 g/mol. Its IUPAC name is 6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine.

Molecular Properties

Compound Name6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine
PubChem CID166735177
Molecular FormulaC12H18FN5
Molecular Weight251.31 g/mol
Exact Mass251.15
IUPAC Name6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine
SMILESC=C/C(F)=C\NCC(C)Nc1ccc(N)c(N)n1
InChIInChI=1S/C12H18FN5/c1-3-9(13)7-16-6-8(2)17-11-5-4-10(14)12(15)18-11/h3-5,7-8,16H,1,6,14H2,2H3,(H3,15,17,18)/b9-7+
InChIKeyXDWPIXPYRFVMEY-VQHVLOKHSA-N
XLogP1.63
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine?
The IUPAC name of 6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine (CID 166735177) is 6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine.
What is the SMILES notation for 6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine?
The canonical SMILES for 6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine is C=C/C(F)=C\NCC(C)Nc1ccc(N)c(N)n1.
What is the InChIKey of 6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine?
The InChIKey is XDWPIXPYRFVMEY-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H18FN5/c1-3-9(13)7-16-6-8(2)17-11-5-4-10(14)12(15)18-11/h3-5,7-8,16H,1,6,14H2,2H3,(H3,15,17,18)/b9-7+.
What are the key properties of 6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine?
6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine has a molecular weight of 251.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]propan-2-yl]pyridine-2,3,6-triamine is sourced from PubChem (CID 166735177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).