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

C18H20ClN9O3 — CID 14406038

IUPACmethyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\NC#N)NCCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C18H20ClN9O3/c1-31-17(30)11-4-2-10(3-5-11)8-25-18(26-9-20)24-7-6-23-16(29)12-14(21)28-15(22)13(19)27-12/h2-5H,6-8H2,1H3,(H,23,29)(H4,21,22,28)(H2,24,25,26)
InChIKeyVZJIVNKPMAILRT-UHFFFAOYSA-N
MW445.87 g/mol
LogP0.03
Rot. Bonds7

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

methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate (PubChem CID 14406038) has the molecular formula C18H20ClN9O3 and a molecular weight of 445.87 g/mol. Its IUPAC name is methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate
PubChem CID14406038
Molecular FormulaC18H20ClN9O3
Molecular Weight445.87 g/mol
Exact Mass445.14
IUPAC Namemethyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\NC#N)NCCNC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C18H20ClN9O3/c1-31-17(30)11-4-2-10(3-5-11)8-25-18(26-9-20)24-7-6-23-16(29)12-14(21)28-15(22)13(19)27-12/h2-5H,6-8H2,1H3,(H,23,29)(H4,21,22,28)(H2,24,25,26)
InChIKeyVZJIVNKPMAILRT-UHFFFAOYSA-N
XLogP0.03
TPSA193.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate (CID 14406038) is methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate is COC(=O)c1ccc(C/N=C(\NC#N)NCCNC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate?
The InChIKey is VZJIVNKPMAILRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN9O3/c1-31-17(30)11-4-2-10(3-5-11)8-25-18(26-9-20)24-7-6-23-16(29)12-14(21)28-15(22)13(19)27-12/h2-5H,6-8H2,1H3,(H,23,29)(H4,21,22,28)(H2,24,25,26).
What are the key properties of methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate?
methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate has a molecular weight of 445.87 g/mol, XLogP of 0.03, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate is sourced from PubChem (CID 14406038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).