methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate

C18H22ClN9O4 — CID 14406040

About methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate

methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate (PubChem CID 14406040) has the molecular formula C18H22ClN9O4 and a molecular weight of 463.89 g/mol. Its IUPAC name is methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate
• PubChem CID: 14406040
• Molecular Formula: C18H22ClN9O4
• Molecular Weight: 463.89 g/mol
• Exact Mass: 463.15
• IUPAC Name: methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(C/N=C(/NCCNC(=O)c2nc(Cl)c(N)nc2N)NC(N)=O)cc1
• InChI: InChI=1S/C18H22ClN9O4/c1-32-16(30)10-4-2-9(3-5-10)8-25-18(28-17(22)31)24-7-6-23-15(29)11-13(20)27-14(21)12(19)26-11/h2-5H,6-8H2,1H3,(H,23,29)(H4,20,21,27)(H4,22,24,25,28,31)
• InChIKey: KOEIZCHFDRUPEH-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 212.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.89
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate?

The IUPAC name of methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate (CID 14406040) is methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate is COC(=O)c1ccc(C/N=C(/NCCNC(=O)c2nc(Cl)c(N)nc2N)NC(N)=O)cc1.

What is the InChIKey of methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate?

The InChIKey is KOEIZCHFDRUPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN9O4/c1-32-16(30)10-4-2-9(3-5-10)8-25-18(28-17(22)31)24-7-6-23-15(29)11-13(20)27-14(21)12(19)26-11/h2-5H,6-8H2,1H3,(H,23,29)(H4,20,21,27)(H4,22,24,25,28,31).

What are the key properties of methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate?

methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate has a molecular weight of 463.89 g/mol, XLogP of -0.38, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate is sourced from PubChem (CID 14406040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).