[[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol

C25H39N5O4 — CID 90334408

IUPAC[[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol
SMILESCCCCOCN(COCCCC)c1nc(-c2ccccc2)nc(N(CO)COC2CCC2)n1
InChIInChI=1S/C25H39N5O4/c1-3-5-15-32-18-30(19-33-16-6-4-2)25-27-23(21-11-8-7-9-12-21)26-24(28-25)29(17-31)20-34-22-13-10-14-22/h7-9,11-12,22,31H,3-6,10,13-20H2,1-2H3
InChIKeyBPDZRNZQVGYEJS-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.18
Rot. Bonds17

About [[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol

[[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol (PubChem CID 90334408) has the molecular formula C25H39N5O4 and a molecular weight of 473.62 g/mol. Its IUPAC name is [[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol.

Molecular Properties

Compound Name[[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol
PubChem CID90334408
Molecular FormulaC25H39N5O4
Molecular Weight473.62 g/mol
Exact Mass473.30
IUPAC Name[[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol
SMILESCCCCOCN(COCCCC)c1nc(-c2ccccc2)nc(N(CO)COC2CCC2)n1
InChIInChI=1S/C25H39N5O4/c1-3-5-15-32-18-30(19-33-16-6-4-2)25-27-23(21-11-8-7-9-12-21)26-24(28-25)29(17-31)20-34-22-13-10-14-22/h7-9,11-12,22,31H,3-6,10,13-20H2,1-2H3
InChIKeyBPDZRNZQVGYEJS-UHFFFAOYSA-N
XLogP4.18
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol?
The IUPAC name of [[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol (CID 90334408) is [[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol.
What is the SMILES notation for [[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol?
The canonical SMILES for [[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol is CCCCOCN(COCCCC)c1nc(-c2ccccc2)nc(N(CO)COC2CCC2)n1.
What is the InChIKey of [[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol?
The InChIKey is BPDZRNZQVGYEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O4/c1-3-5-15-32-18-30(19-33-16-6-4-2)25-27-23(21-11-8-7-9-12-21)26-24(28-25)29(17-31)20-34-22-13-10-14-22/h7-9,11-12,22,31H,3-6,10,13-20H2,1-2H3.
What are the key properties of [[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol?
[[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol has a molecular weight of 473.62 g/mol, XLogP of 4.18, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[bis(butoxymethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(cyclobutyloxymethyl)amino]methanol is sourced from PubChem (CID 90334408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).