3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide

C13H14FN5 — CID 104606162

IUPAC3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)c2ncc(F)cn2)c1
InChIInChI=1S/C13H14FN5/c1-19(13-17-6-11(14)7-18-13)8-9-3-2-4-10(5-9)12(15)16/h2-7H,8H2,1H3,(H3,15,16)
InChIKeyPBHGODHKQQMLFD-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.54
Rot. Bonds4

About 3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide

3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide (PubChem CID 104606162) has the molecular formula C13H14FN5 and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide
PubChem CID104606162
Molecular FormulaC13H14FN5
Molecular Weight259.29 g/mol
Exact Mass259.12
IUPAC Name3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)c2ncc(F)cn2)c1
InChIInChI=1S/C13H14FN5/c1-19(13-17-6-11(14)7-18-13)8-9-3-2-4-10(5-9)12(15)16/h2-7H,8H2,1H3,(H3,15,16)
InChIKeyPBHGODHKQQMLFD-UHFFFAOYSA-N
XLogP1.54
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide (CID 104606162) is 3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)c2ncc(F)cn2)c1.
What is the InChIKey of 3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide?
The InChIKey is PBHGODHKQQMLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5/c1-19(13-17-6-11(14)7-18-13)8-9-3-2-4-10(5-9)12(15)16/h2-7H,8H2,1H3,(H3,15,16).
What are the key properties of 3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide?
3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide has a molecular weight of 259.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 104606162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).