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

C27H32N6O3 — CID 157200903

IUPAC1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
SMILESCOc1ccc(CNc2nc(CCc3ccc(CN(C)C)cc3)nc(CN3CC(=O)CC3=O)n2)cc1
InChIInChI=1S/C27H32N6O3/c1-32(2)16-21-6-4-19(5-7-21)10-13-24-29-25(18-33-17-22(34)14-26(33)35)31-27(30-24)28-15-20-8-11-23(36-3)12-9-20/h4-9,11-12H,10,13-18H2,1-3H3,(H,28,29,30,31)
InChIKeyWKEAAWPWRIOFRA-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.64
Rot. Bonds11

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

1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione (PubChem CID 157200903) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
PubChem CID157200903
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
SMILESCOc1ccc(CNc2nc(CCc3ccc(CN(C)C)cc3)nc(CN3CC(=O)CC3=O)n2)cc1
InChIInChI=1S/C27H32N6O3/c1-32(2)16-21-6-4-19(5-7-21)10-13-24-29-25(18-33-17-22(34)14-26(33)35)31-27(30-24)28-15-20-8-11-23(36-3)12-9-20/h4-9,11-12H,10,13-18H2,1-3H3,(H,28,29,30,31)
InChIKeyWKEAAWPWRIOFRA-UHFFFAOYSA-N
XLogP2.64
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(4-methoxyphenyl)methylamino]-6-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
CID 158051857
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
1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one
CID 123476306
1-(4-methoxyphenyl)pyrrolidine-2,4-dione
CID 79515540
3-(dimethylsulfamoylamino)-6-[(4-methoxyphenyl)methylamino]pyridazine
CID 113041805
6-[(4-methoxyphenyl)methyl]-3-phenyl-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134810342
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369379
4-[2-(4-methoxyphenyl)ethyl]morpholine-2,6-dione
CID 55237705

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione?
The IUPAC name of 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) is 1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione is COc1ccc(CNc2nc(CCc3ccc(CN(C)C)cc3)nc(CN3CC(=O)CC3=O)n2)cc1.
What is the InChIKey of 1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione?
The InChIKey is WKEAAWPWRIOFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-32(2)16-21-6-4-19(5-7-21)10-13-24-29-25(18-33-17-22(34)14-26(33)35)31-27(30-24)28-15-20-8-11-23(36-3)12-9-20/h4-9,11-12H,10,13-18H2,1-3H3,(H,28,29,30,31).
What are the key properties of 1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione?
1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione has a molecular weight of 488.59 g/mol, XLogP of 2.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 157200903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).