N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide

C26H37N7S — CID 176968521

About N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide

N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide (PubChem CID 176968521) has the molecular formula C26H37N7S and a molecular weight of 479.70 g/mol. Its IUPAC name is N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide.

Molecular Properties

• Compound Name: N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide
• PubChem CID: 176968521
• Molecular Formula: C26H37N7S
• Molecular Weight: 479.70 g/mol
• Exact Mass: 479.28
• IUPAC Name: N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide
• SMILES: [H]/N=C(/N=C(\C)C1CCCc2sc(N)c(C#N)c21)c1ccnc(N(CCC)CCCC(C)CC)n1
• InChI: InChI=1S/C26H37N7S/c1-5-14-33(15-8-9-17(3)6-2)26-30-13-12-21(32-26)24(28)31-18(4)19-10-7-11-22-23(19)20(16-27)25(29)34-22/h12-13,17,19,28H,5-11,14-15,29H2,1-4H3/b28-24+,31-18+
• InChIKey: MNXVDIJVONDYEJ-DVHZQOSYSA-N
• XLogP: 5.94
• TPSA: 115.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide?

The IUPAC name of N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide (CID 176968521) is N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide.

What is the SMILES notation for N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide?

The canonical SMILES for N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide is [H]/N=C(/N=C(\C)C1CCCc2sc(N)c(C#N)c21)c1ccnc(N(CCC)CCCC(C)CC)n1.

What is the InChIKey of N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide?

The InChIKey is MNXVDIJVONDYEJ-DVHZQOSYSA-N. The full InChI is InChI=1S/C26H37N7S/c1-5-14-33(15-8-9-17(3)6-2)26-30-13-12-21(32-26)24(28)31-18(4)19-10-7-11-22-23(19)20(16-27)25(29)34-22/h12-13,17,19,28H,5-11,14-15,29H2,1-4H3/b28-24+,31-18+.

What are the key properties of N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide?

N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide has a molecular weight of 479.70 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide is sourced from PubChem (CID 176968521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).