2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine

C21H27N7O3 — CID 123544580

IUPAC2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine
SMILESCOc1ccc(CN2C(=O)N(Cc3ccc(O)cc3)CN=C2NCCN=C(N)N)cc1
InChIInChI=1S/C21H27N7O3/c1-31-18-8-4-16(5-9-18)13-28-20(25-11-10-24-19(22)23)26-14-27(21(28)30)12-15-2-6-17(29)7-3-15/h2-9,29H,10-14H2,1H3,(H,25,26)(H4,22,23,24)
InChIKeyKORTVLNNFQEJCZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.02
Rot. Bonds8

About 2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine

2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine (PubChem CID 123544580) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine
PubChem CID123544580
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine
SMILESCOc1ccc(CN2C(=O)N(Cc3ccc(O)cc3)CN=C2NCCN=C(N)N)cc1
InChIInChI=1S/C21H27N7O3/c1-31-18-8-4-16(5-9-18)13-28-20(25-11-10-24-19(22)23)26-14-27(21(28)30)12-15-2-6-17(29)7-3-15/h2-9,29H,10-14H2,1H3,(H,25,26)(H4,22,23,24)
InChIKeyKORTVLNNFQEJCZ-UHFFFAOYSA-N
XLogP1.02
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine
CID 91084536
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
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
2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677480
N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 174937980
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
N-[2-(diaminomethylideneamino)ethyl]-4-methoxybenzamide;hydroiodide
CID 110918638
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359
methyl 1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 754863
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413
1,4-bis[(4-methoxyphenyl)methyl]-3-methylidenepiperazine-2,5-dione
CID 91314471
5-[(4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 73321398

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine (CID 123544580) is 2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine is COc1ccc(CN2C(=O)N(Cc3ccc(O)cc3)CN=C2NCCN=C(N)N)cc1.
What is the InChIKey of 2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine?
The InChIKey is KORTVLNNFQEJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-31-18-8-4-16(5-9-18)13-28-20(25-11-10-24-19(22)23)26-14-27(21(28)30)12-15-2-6-17(29)7-3-15/h2-9,29H,10-14H2,1H3,(H,25,26)(H4,22,23,24).
What are the key properties of 2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine?
2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine has a molecular weight of 425.49 g/mol, XLogP of 1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-6-oxo-2H-1,3,5-triazin-4-yl]amino]ethyl]guanidine is sourced from PubChem (CID 123544580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).