3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide

C22H23Cl2N7O — CID 11754551

IUPAC3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCc1ccc(C/N=C(\N)NC(=O)c2nc(Cl)c(NCc3ccc(Cl)cc3)nc2N)c(C)c1
InChIInChI=1S/C22H23Cl2N7O/c1-12-3-6-15(13(2)9-12)11-28-22(26)31-21(32)17-19(25)30-20(18(24)29-17)27-10-14-4-7-16(23)8-5-14/h3-9H,10-11H2,1-2H3,(H3,25,27,30)(H3,26,28,31,32)
InChIKeyMGLQFHOCPGELNL-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.84
Rot. Bonds6

About 3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11754551) has the molecular formula C22H23Cl2N7O and a molecular weight of 472.38 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11754551
Molecular FormulaC22H23Cl2N7O
Molecular Weight472.38 g/mol
Exact Mass471.13
IUPAC Name3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCc1ccc(C/N=C(\N)NC(=O)c2nc(Cl)c(NCc3ccc(Cl)cc3)nc2N)c(C)c1
InChIInChI=1S/C22H23Cl2N7O/c1-12-3-6-15(13(2)9-12)11-28-22(26)31-21(32)17-19(25)30-20(18(24)29-17)27-10-14-4-7-16(23)8-5-14/h3-9H,10-11H2,1-2H3,(H3,25,27,30)(H3,26,28,31,32)
InChIKeyMGLQFHOCPGELNL-UHFFFAOYSA-N
XLogP3.84
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11754551) is 3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide is Cc1ccc(C/N=C(\N)NC(=O)c2nc(Cl)c(NCc3ccc(Cl)cc3)nc2N)c(C)c1.
What is the InChIKey of 3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is MGLQFHOCPGELNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N7O/c1-12-3-6-15(13(2)9-12)11-28-22(26)31-21(32)17-19(25)30-20(18(24)29-17)27-10-14-4-7-16(23)8-5-14/h3-9H,10-11H2,1-2H3,(H3,25,27,30)(H3,26,28,31,32).
What are the key properties of 3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 472.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(4-chlorophenyl)methylamino]-N-[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11754551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).