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

C18H22ClN7O3 — CID 11509999

IUPACmethyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C18H22ClN7O3/c1-29-17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12/h5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27)
InChIKeyBLDRVAKLJPKASG-UHFFFAOYSA-N
MW419.87 g/mol
LogP1.15
Rot. Bonds7

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

methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate (PubChem CID 11509999) has the molecular formula C18H22ClN7O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate
PubChem CID11509999
Molecular FormulaC18H22ClN7O3
Molecular Weight419.87 g/mol
Exact Mass419.15
IUPAC Namemethyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C18H22ClN7O3/c1-29-17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12/h5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27)
InChIKeyBLDRVAKLJPKASG-UHFFFAOYSA-N
XLogP1.15
TPSA171.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate?
The IUPAC name of methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate (CID 11509999) is methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate?
The canonical SMILES for methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate is COC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate?
The InChIKey is BLDRVAKLJPKASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O3/c1-29-17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12/h5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27).
What are the key properties of methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate?
methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate has a molecular weight of 419.87 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate is sourced from PubChem (CID 11509999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).