1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione

C28H32N6O4 — CID 158051857

IUPAC1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
SMILESCOc1ccc(CNc2nc(CCc3ccc(N4CCOCC4)cc3)nc(CN3CC(=O)CC3=O)n2)cc1
InChIInChI=1S/C28H32N6O4/c1-37-24-9-4-21(5-10-24)17-29-28-31-25(30-26(32-28)19-34-18-23(35)16-27(34)36)11-6-20-2-7-22(8-3-20)33-12-14-38-15-13-33/h2-5,7-10H,6,11-19H2,1H3,(H,29,30,31,32)
InChIKeyNLZGISFNHSPSKN-UHFFFAOYSA-N
MW516.60 g/mol
LogP2.42
Rot. Bonds10

About 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione

1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione (PubChem CID 158051857) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
PubChem CID158051857
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
SMILESCOc1ccc(CNc2nc(CCc3ccc(N4CCOCC4)cc3)nc(CN3CC(=O)CC3=O)n2)cc1
InChIInChI=1S/C28H32N6O4/c1-37-24-9-4-21(5-10-24)17-29-28-31-25(30-26(32-28)19-34-18-23(35)16-27(34)36)11-6-20-2-7-22(8-3-20)33-12-14-38-15-13-33/h2-5,7-10H,6,11-19H2,1H3,(H,29,30,31,32)
InChIKeyNLZGISFNHSPSKN-UHFFFAOYSA-N
XLogP2.42
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
CID 157447017
1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
CID 157200903
1-[[4-[2-[4-(diethylaminomethyl)phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]imidazolidine-2,4-dione
CID 153164731
2-N-[(4-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 66507321
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1-(4-methoxyphenyl)-N-[3-(4-morpholin-4-ylphenyl)propyl]methanesulfonamide
CID 16891059
N-[2-(4-methoxyphenyl)ethyl]-4-morpholin-4-ylpyrimidin-2-amine
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[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2523260
3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 163977396

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione?
The IUPAC name of 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione (CID 158051857) is 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione is COc1ccc(CNc2nc(CCc3ccc(N4CCOCC4)cc3)nc(CN3CC(=O)CC3=O)n2)cc1.
What is the InChIKey of 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione?
The InChIKey is NLZGISFNHSPSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-37-24-9-4-21(5-10-24)17-29-28-31-25(30-26(32-28)19-34-18-23(35)16-27(34)36)11-6-20-2-7-22(8-3-20)33-12-14-38-15-13-33/h2-5,7-10H,6,11-19H2,1H3,(H,29,30,31,32).
What are the key properties of 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione?
1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione has a molecular weight of 516.60 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 158051857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).