1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one

C22H23ClN6O3 — CID 171344695

IUPAC1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1ccc(OCc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)cc1N1CCCC1=O
InChIInChI=1S/C22H23ClN6O3/c1-13-5-6-14(10-16(13)23)25-22-27-19(26-21(24)28-22)12-32-15-7-8-18(31-2)17(11-15)29-9-3-4-20(29)30/h5-8,10-11H,3-4,9,12H2,1-2H3,(H3,24,25,26,27,28)
InChIKeySRBGRAFJLREODI-UHFFFAOYSA-N
MW454.92 g/mol
LogP3.87
Rot. Bonds7

About 1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one

1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one (PubChem CID 171344695) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one
PubChem CID171344695
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1ccc(OCc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)cc1N1CCCC1=O
InChIInChI=1S/C22H23ClN6O3/c1-13-5-6-14(10-16(13)23)25-22-27-19(26-21(24)28-22)12-32-15-7-8-18(31-2)17(11-15)29-9-3-4-20(29)30/h5-8,10-11H,3-4,9,12H2,1-2H3,(H3,24,25,26,27,28)
InChIKeySRBGRAFJLREODI-UHFFFAOYSA-N
XLogP3.87
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one (CID 171344695) is 1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one is COc1ccc(OCc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)cc1N1CCCC1=O.
What is the InChIKey of 1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is SRBGRAFJLREODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-13-5-6-14(10-16(13)23)25-22-27-19(26-21(24)28-22)12-32-15-7-8-18(31-2)17(11-15)29-9-3-4-20(29)30/h5-8,10-11H,3-4,9,12H2,1-2H3,(H3,24,25,26,27,28).
What are the key properties of 1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one?
1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 454.92 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 171344695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).