2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

C21H24N8O5 — CID 56596123

IUPAC2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C21H24N8O5/c1-34-17-8-4-15(5-9-17)12-27-19(25-11-10-24-18(22)23)26-20(30)28(21(27)31)13-14-2-6-16(7-3-14)29(32)33/h2-9H,10-13H2,1H3,(H4,22,23,24)(H,25,26,30)
InChIKeyONQGUVFIDIYKSA-UHFFFAOYSA-N
MW468.47 g/mol
LogP0.10
Rot. Bonds10

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

2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 56596123) has the molecular formula C21H24N8O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID56596123
Molecular FormulaC21H24N8O5
Molecular Weight468.47 g/mol
Exact Mass468.19
IUPAC Name2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C21H24N8O5/c1-34-17-8-4-15(5-9-17)12-27-19(25-11-10-24-18(22)23)26-20(30)28(21(27)31)13-14-2-6-16(7-3-14)29(32)33/h2-9H,10-13H2,1H3,(H4,22,23,24)(H,25,26,30)
InChIKeyONQGUVFIDIYKSA-UHFFFAOYSA-N
XLogP0.10
TPSA185.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-(1,5-Bis(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45268077
2-[2-[[1-Benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677466
1-(2-(1-(4-Methoxybenzyl)-5-(4-methoxyphenethyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950138
1-(2-(5-Benzyl-1-(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950302
N-(4-methoxybenzyl)-N'-(4-nitrophenyl)urea
CID 2943938
1-(2-(1-(4-Methoxybenzyl)-4,6-dioxo-5-phenethyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950304
(Z)-N-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2289117
(8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368622
1-[(4-Methoxyphenyl)methyl]-3-[(3-nitrophenyl)methyl]urea
CID 68584681
6-(4-methoxyphenyl)-4-(4-nitrophenyl)-5,6-dihydro-1H-pyrimidin-2-one
CID 76335014
6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
CID 42605628
1-(4-Cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 56596119

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 56596123) is 2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1.
What is the InChIKey of 2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is ONQGUVFIDIYKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O5/c1-34-17-8-4-15(5-9-17)12-27-19(25-11-10-24-18(22)23)26-20(30)28(21(27)31)13-14-2-6-16(7-3-14)29(32)33/h2-9H,10-13H2,1H3,(H4,22,23,24)(H,25,26,30).
What are the key properties of 2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 468.47 g/mol, XLogP of 0.10, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 56596123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).