3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine

C23H27Cl2N5 — CID 141392523

IUPAC3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine
SMILESCC(C)CNCCc1cccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)c1
InChIInChI=1S/C23H27Cl2N5/c1-15(2)12-27-10-9-16-5-3-6-17(11-16)21-14-28-22(26)23(30-21)29-13-18-19(24)7-4-8-20(18)25/h3-8,11,14-15,27H,9-10,12-13H2,1-2H3,(H2,26,28)(H,29,30)
InChIKeyFKUBSMMZYZQBJS-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.43
Rot. Bonds9

About 3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine

3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine (PubChem CID 141392523) has the molecular formula C23H27Cl2N5 and a molecular weight of 444.41 g/mol. Its IUPAC name is 3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine.

Molecular Properties

Compound Name3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine
PubChem CID141392523
Molecular FormulaC23H27Cl2N5
Molecular Weight444.41 g/mol
Exact Mass443.16
IUPAC Name3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine
SMILESCC(C)CNCCc1cccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)c1
InChIInChI=1S/C23H27Cl2N5/c1-15(2)12-27-10-9-16-5-3-6-17(11-16)21-14-28-22(26)23(30-21)29-13-18-19(24)7-4-8-20(18)25/h3-8,11,14-15,27H,9-10,12-13H2,1-2H3,(H2,26,28)(H,29,30)
InChIKeyFKUBSMMZYZQBJS-UHFFFAOYSA-N
XLogP5.43
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine?
The IUPAC name of 3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine (CID 141392523) is 3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine.
What is the SMILES notation for 3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine?
The canonical SMILES for 3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine is CC(C)CNCCc1cccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)c1.
What is the InChIKey of 3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine?
The InChIKey is FKUBSMMZYZQBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5/c1-15(2)12-27-10-9-16-5-3-6-17(11-16)21-14-28-22(26)23(30-21)29-13-18-19(24)7-4-8-20(18)25/h3-8,11,14-15,27H,9-10,12-13H2,1-2H3,(H2,26,28)(H,29,30).
What are the key properties of 3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine?
3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine has a molecular weight of 444.41 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2,6-dichlorophenyl)methyl]-5-[3-[2-(2-methylpropylamino)ethyl]phenyl]pyrazine-2,3-diamine is sourced from PubChem (CID 141392523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).