2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane

C53H76N14O10Si — CID 159020612

IUPAC2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane
SMILESC1CCOC1.CO.COc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(O)cc3)c2=O)cc1.COc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)c2=O)cc1
InChIInChI=1S/C27H39N7O4Si.C21H25N7O4.C4H8O.CH4O/c1-27(2,3)39(5,6)38-22-13-9-19(10-14-22)17-33-24(31-16-15-30-23(28)29)32-25(35)34(26(33)36)18-20-7-11-21(37-4)12-8-20;1-32-17-8-4-15(5-9-17)13-28-20(30)26-19(25-11-10-24-18(22)23)27(21(28)31)12-14-2-6-16(29)7-3-14;1-2-4-5-3-1;1-2/h7-14H,15-18H2,1-6H3,(H4,28,29,30)(H,31,32,35);2-9,29H,10-13H2,1H3,(H4,22,23,24)(H,25,26,30);1-4H2;2H,1H3
InChIKeyJTQLEUXIKZCPPP-UHFFFAOYSA-N
MW1097.36 g/mol
LogP2.89
Rot. Bonds20

About 2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane

2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane (PubChem CID 159020612) has the molecular formula C53H76N14O10Si and a molecular weight of 1097.36 g/mol. Its IUPAC name is 2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane.

Molecular Properties

Compound Name2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane
PubChem CID159020612
Molecular FormulaC53H76N14O10Si
Molecular Weight1097.36 g/mol
Exact Mass1096.56
IUPAC Name2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane
SMILESC1CCOC1.CO.COc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(O)cc3)c2=O)cc1.COc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)c2=O)cc1
InChIInChI=1S/C27H39N7O4Si.C21H25N7O4.C4H8O.CH4O/c1-27(2,3)39(5,6)38-22-13-9-19(10-14-22)17-33-24(31-16-15-30-23(28)29)32-25(35)34(26(33)36)18-20-7-11-21(37-4)12-8-20;1-32-17-8-4-15(5-9-17)13-28-20(30)26-19(25-11-10-24-18(22)23)27(21(28)31)12-14-2-6-16(29)7-3-14;1-2-4-5-3-1;1-2/h7-14H,15-18H2,1-6H3,(H4,28,29,30)(H,31,32,35);2-9,29H,10-13H2,1H3,(H4,22,23,24)(H,25,26,30);1-4H2;2H,1H3
InChIKeyJTQLEUXIKZCPPP-UHFFFAOYSA-N
XLogP2.89
TPSA344.02 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.36
LogP ≤ 52.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane with MolForge

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Related Compounds

2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 157365685
6-[(2-amino-3-pyridinyl)methylamino]-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione;6-[(2-amino-3-pyridinyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione;oxolane
CID 158154481
2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677480
2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine
CID 91084536
1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 56595923
2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine
CID 56595924
2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11951201
N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide
CID 11950855
2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine
CID 123544580
1,3-bis[(4-methoxyphenyl)methyl]-6-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-1,3,5-triazine-2,4-dione
CID 25105963
tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate
CID 59550708
6-[(3-amino-5-methylpyrazin-2-yl)methylamino]-1,3-bis[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
CID 24861686

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane?
The IUPAC name of 2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane (CID 159020612) is 2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane.
What is the SMILES notation for 2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane?
The canonical SMILES for 2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane is C1CCOC1.CO.COc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(O)cc3)c2=O)cc1.COc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)c2=O)cc1.
What is the InChIKey of 2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane?
The InChIKey is JTQLEUXIKZCPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O4Si.C21H25N7O4.C4H8O.CH4O/c1-27(2,3)39(5,6)38-22-13-9-19(10-14-22)17-33-24(31-16-15-30-23(28)29)32-25(35)34(26(33)36)18-20-7-11-21(37-4)12-8-20;1-32-17-8-4-15(5-9-17)13-28-20(30)26-19(25-11-10-24-18(22)23)27(21(28)31)12-14-2-6-16(29)7-3-14;1-2-4-5-3-1;1-2/h7-14H,15-18H2,1-6H3,(H4,28,29,30)(H,31,32,35);2-9,29H,10-13H2,1H3,(H4,22,23,24)(H,25,26,30);1-4H2;2H,1H3.
What are the key properties of 2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane?
2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane has a molecular weight of 1097.36 g/mol, XLogP of 2.89, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane is sourced from PubChem (CID 159020612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).