3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

C18H25Cl2N7O2 — CID 127051842

IUPAC3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCCCCOc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.Cl
InChIInChI=1S/C18H24ClN7O2.ClH/c1-2-3-10-28-12-6-4-11(5-7-12)8-9-23-16-14(19)24-13(15(20)25-16)17(27)26-18(21)22;/h4-7H,2-3,8-10H2,1H3,(H3,20,23,25)(H4,21,22,26,27);1H
InChIKeyCDGAUOIRIIHHFS-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.38
Rot. Bonds9

About 3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (PubChem CID 127051842) has the molecular formula C18H25Cl2N7O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
PubChem CID127051842
Molecular FormulaC18H25Cl2N7O2
Molecular Weight442.35 g/mol
Exact Mass441.14
IUPAC Name3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILESCCCCOc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.Cl
InChIInChI=1S/C18H24ClN7O2.ClH/c1-2-3-10-28-12-6-4-11(5-7-12)8-9-23-16-14(19)24-13(15(20)25-16)17(27)26-18(21)22;/h4-7H,2-3,8-10H2,1H3,(H3,20,23,25)(H4,21,22,26,27);1H
InChIKeyCDGAUOIRIIHHFS-UHFFFAOYSA-N
XLogP2.38
TPSA154.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride (CID 127051842) is 3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is CCCCOc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.Cl.
What is the InChIKey of 3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
The InChIKey is CDGAUOIRIIHHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O2.ClH/c1-2-3-10-28-12-6-4-11(5-7-12)8-9-23-16-14(19)24-13(15(20)25-16)17(27)26-18(21)22;/h4-7H,2-3,8-10H2,1H3,(H3,20,23,25)(H4,21,22,26,27);1H.
What are the key properties of 3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride?
3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride has a molecular weight of 442.35 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 127051842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).