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

C18H23Cl2N7O3 — CID 11547022

IUPACmethyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.Cl
InChIInChI=1S/C18H22ClN7O3.ClH/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);1H
InChIKeyOFVLCOWPLTXCQX-UHFFFAOYSA-N
MW456.33 g/mol
LogP1.57
Rot. Bonds7

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

methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride (PubChem CID 11547022) has the molecular formula C18H23Cl2N7O3 and a molecular weight of 456.33 g/mol. Its IUPAC name is methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride
PubChem CID11547022
Molecular FormulaC18H23Cl2N7O3
Molecular Weight456.33 g/mol
Exact Mass455.12
IUPAC Namemethyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.Cl
InChIInChI=1S/C18H22ClN7O3.ClH/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);1H
InChIKeyOFVLCOWPLTXCQX-UHFFFAOYSA-N
XLogP1.57
TPSA171.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 51.57
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;hydrochloride?
The IUPAC name of methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride (CID 11547022) is methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride is COC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.Cl.
What is the InChIKey of methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride?
The InChIKey is OFVLCOWPLTXCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O3.ClH/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);1H.
What are the key properties of methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride?
methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride has a molecular weight of 456.33 g/mol, XLogP of 1.57, 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;hydrochloride is sourced from PubChem (CID 11547022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).