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

C25H30N6O2 — CID 171346166

IUPAC1-[3-[[4-amino-6-[2-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one
SMILESCc1cc(OCc2nc(N)nc(NCCc3ccc(C)cc3C)n2)cc(N2CCCC2=O)c1
InChIInChI=1S/C25H30N6O2/c1-16-6-7-19(18(3)11-16)8-9-27-25-29-22(28-24(26)30-25)15-33-21-13-17(2)12-20(14-21)31-10-4-5-23(31)32/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H3,26,27,28,29,30)
InChIKeyRRIMUXBDHPQTDG-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.74
Rot. Bonds8

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

1-[3-[[4-amino-6-[2-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one (PubChem CID 171346166) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[3-[[4-amino-6-[2-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-amino-6-[2-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one
PubChem CID171346166
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name1-[3-[[4-amino-6-[2-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one
SMILESCc1cc(OCc2nc(N)nc(NCCc3ccc(C)cc3C)n2)cc(N2CCCC2=O)c1
InChIInChI=1S/C25H30N6O2/c1-16-6-7-19(18(3)11-16)8-9-27-25-29-22(28-24(26)30-25)15-33-21-13-17(2)12-20(14-21)31-10-4-5-23(31)32/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H3,26,27,28,29,30)
InChIKeyRRIMUXBDHPQTDG-UHFFFAOYSA-N
XLogP3.74
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.74
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-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-amino-6-[2-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one (CID 171346166) is 1-[3-[[4-amino-6-[2-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-amino-6-[2-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one is Cc1cc(OCc2nc(N)nc(NCCc3ccc(C)cc3C)n2)cc(N2CCCC2=O)c1.
What is the InChIKey of 1-[3-[[4-amino-6-[2-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one?
The InChIKey is RRIMUXBDHPQTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-16-6-7-19(18(3)11-16)8-9-27-25-29-22(28-24(26)30-25)15-33-21-13-17(2)12-20(14-21)31-10-4-5-23(31)32/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H3,26,27,28,29,30).
What are the key properties of 1-[3-[[4-amino-6-[2-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one?
1-[3-[[4-amino-6-[2-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one has a molecular weight of 446.56 g/mol, XLogP of 3.74, 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-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 171346166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).