3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C25H38N8O4 — CID 143046469

About 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 143046469) has the molecular formula C25H38N8O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 143046469
• Molecular Formula: C25H38N8O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.30
• IUPAC Name: 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: Cc1nc(C(=O)N/C(N)=N/CCCCc2ccc(OCCNC[C@H]3CCO[C@@H](C)O3)cc2)c(N)nc1N
• InChI: InChI=1S/C25H38N8O4/c1-16-22(26)32-23(27)21(31-16)24(34)33-25(28)30-11-4-3-5-18-6-8-19(9-7-18)36-14-12-29-15-20-10-13-35-17(2)37-20/h6-9,17,20,29H,3-5,10-15H2,1-2H3,(H4,26,27,32)(H3,28,30,33,34)/t17-,20-/m1/s1
• InChIKey: LNFIIVBHHOMMIX-YLJYHZDGSA-N
• XLogP: 1.14
• TPSA: 185.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 143046469) is 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is Cc1nc(C(=O)N/C(N)=N/CCCCc2ccc(OCCNC[C@H]3CCO[C@@H](C)O3)cc2)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is LNFIIVBHHOMMIX-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H38N8O4/c1-16-22(26)32-23(27)21(31-16)24(34)33-25(28)30-11-4-3-5-18-6-8-19(9-7-18)36-14-12-29-15-20-10-13-35-17(2)37-20/h6-9,17,20,29H,3-5,10-15H2,1-2H3,(H4,26,27,32)(H3,28,30,33,34)/t17-,20-/m1/s1.

What are the key properties of 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 1.14, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143046469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).