1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one

C23H24Cl2N6O2 — CID 167312323

IUPAC1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one
SMILESCc1cc(OCc2nc(N)nc(NCCc3cc(Cl)ccc3Cl)n2)cc(N2CCCC2=O)c1
InChIInChI=1S/C23H24Cl2N6O2/c1-14-9-17(31-8-2-3-21(31)32)12-18(10-14)33-13-20-28-22(26)30-23(29-20)27-7-6-15-11-16(24)4-5-19(15)25/h4-5,9-12H,2-3,6-8,13H2,1H3,(H3,26,27,28,29,30)
InChIKeyAIIZGUNRDJPXHF-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.43
Rot. Bonds8

About 1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one

1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one (PubChem CID 167312323) has the molecular formula C23H24Cl2N6O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one
PubChem CID167312323
Molecular FormulaC23H24Cl2N6O2
Molecular Weight487.39 g/mol
Exact Mass486.13
IUPAC Name1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one
SMILESCc1cc(OCc2nc(N)nc(NCCc3cc(Cl)ccc3Cl)n2)cc(N2CCCC2=O)c1
InChIInChI=1S/C23H24Cl2N6O2/c1-14-9-17(31-8-2-3-21(31)32)12-18(10-14)33-13-20-28-22(26)30-23(29-20)27-7-6-15-11-16(24)4-5-19(15)25/h4-5,9-12H,2-3,6-8,13H2,1H3,(H3,26,27,28,29,30)
InChIKeyAIIZGUNRDJPXHF-UHFFFAOYSA-N
XLogP4.43
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one (CID 167312323) is 1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one is Cc1cc(OCc2nc(N)nc(NCCc3cc(Cl)ccc3Cl)n2)cc(N2CCCC2=O)c1.
What is the InChIKey of 1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one?
The InChIKey is AIIZGUNRDJPXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O2/c1-14-9-17(31-8-2-3-21(31)32)12-18(10-14)33-13-20-28-22(26)30-23(29-20)27-7-6-15-11-16(24)4-5-19(15)25/h4-5,9-12H,2-3,6-8,13H2,1H3,(H3,26,27,28,29,30).
What are the key properties of 1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one?
1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one has a molecular weight of 487.39 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-amino-6-[2-(2,5-dichlorophenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 167312323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).