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

C22H27N7O3 — CID 11950304

IUPAC2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(CCc3ccccc3)c2=O)cc1
InChIInChI=1S/C22H27N7O3/c1-32-18-9-7-17(8-10-18)15-29-20(26-13-12-25-19(23)24)27-21(30)28(22(29)31)14-11-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H4,23,24,25)(H,26,27,30)
InChIKeyQBDOFAGOTWCKQB-UHFFFAOYSA-N
MW437.50 g/mol
LogP0.39
Rot. Bonds10

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

2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 11950304) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID11950304
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(CCc3ccccc3)c2=O)cc1
InChIInChI=1S/C22H27N7O3/c1-32-18-9-7-17(8-10-18)15-29-20(26-13-12-25-19(23)24)27-21(30)28(22(29)31)14-11-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H4,23,24,25)(H,26,27,30)
InChIKeyQBDOFAGOTWCKQB-UHFFFAOYSA-N
XLogP0.39
TPSA142.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 11950304) is 2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(CCc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is QBDOFAGOTWCKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-32-18-9-7-17(8-10-18)15-29-20(26-13-12-25-19(23)24)27-21(30)28(22(29)31)14-11-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H4,23,24,25)(H,26,27,30).
What are the key properties of 2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 437.50 g/mol, XLogP of 0.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-(2-phenylethyl)-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 11950304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).