3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide

C14H17N5 — CID 62970344

IUPAC3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)c2cc(CC)ncn2)c1
InChIInChI=1S/C14H17N5/c1-3-11-8-13(18-9-17-11)19(2)12-6-4-5-10(7-12)14(15)16/h4-9H,3H2,1-2H3,(H3,15,16)
InChIKeyTVSPNHORNOJELY-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.09
Rot. Bonds4

About 3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide

3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide (PubChem CID 62970344) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide
PubChem CID62970344
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)c2cc(CC)ncn2)c1
InChIInChI=1S/C14H17N5/c1-3-11-8-13(18-9-17-11)19(2)12-6-4-5-10(7-12)14(15)16/h4-9H,3H2,1-2H3,(H3,15,16)
InChIKeyTVSPNHORNOJELY-UHFFFAOYSA-N
XLogP2.09
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.09
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-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide?
The IUPAC name of 3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide (CID 62970344) is 3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(C)c2cc(CC)ncn2)c1.
What is the InChIKey of 3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide?
The InChIKey is TVSPNHORNOJELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-3-11-8-13(18-9-17-11)19(2)12-6-4-5-10(7-12)14(15)16/h4-9H,3H2,1-2H3,(H3,15,16).
What are the key properties of 3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide?
3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide has a molecular weight of 255.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide is sourced from PubChem (CID 62970344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).