1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol

C34H43N5O9 — CID 58059736

IUPAC1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol
SMILESCOCC(O)COc1ccc(Cc2nc(Nc3ccc(OCC(O)COC)cc3)nc(Nc3ccc(OCC(O)COC)cc3)n2)cc1
InChIInChI=1S/C34H43N5O9/c1-43-17-26(40)20-46-29-10-4-23(5-11-29)16-32-37-33(35-24-6-12-30(13-7-24)47-21-27(41)18-44-2)39-34(38-32)36-25-8-14-31(15-9-25)48-22-28(42)19-45-3/h4-15,26-28,40-42H,16-22H2,1-3H3,(H2,35,36,37,38,39)
InChIKeyILCIINVLAHLNSC-UHFFFAOYSA-N
MW665.74 g/mol
LogP3.11
Rot. Bonds21

About 1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol

1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol (PubChem CID 58059736) has the molecular formula C34H43N5O9 and a molecular weight of 665.74 g/mol. Its IUPAC name is 1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol
PubChem CID58059736
Molecular FormulaC34H43N5O9
Molecular Weight665.74 g/mol
Exact Mass665.31
IUPAC Name1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol
SMILESCOCC(O)COc1ccc(Cc2nc(Nc3ccc(OCC(O)COC)cc3)nc(Nc3ccc(OCC(O)COC)cc3)n2)cc1
InChIInChI=1S/C34H43N5O9/c1-43-17-26(40)20-46-29-10-4-23(5-11-29)16-32-37-33(35-24-6-12-30(13-7-24)47-21-27(41)18-44-2)39-34(38-32)36-25-8-14-31(15-9-25)48-22-28(42)19-45-3/h4-15,26-28,40-42H,16-22H2,1-3H3,(H2,35,36,37,38,39)
InChIKeyILCIINVLAHLNSC-UHFFFAOYSA-N
XLogP3.11
TPSA178.80 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol (CID 58059736) is 1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol is COCC(O)COc1ccc(Cc2nc(Nc3ccc(OCC(O)COC)cc3)nc(Nc3ccc(OCC(O)COC)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol?
The InChIKey is ILCIINVLAHLNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O9/c1-43-17-26(40)20-46-29-10-4-23(5-11-29)16-32-37-33(35-24-6-12-30(13-7-24)47-21-27(41)18-44-2)39-34(38-32)36-25-8-14-31(15-9-25)48-22-28(42)19-45-3/h4-15,26-28,40-42H,16-22H2,1-3H3,(H2,35,36,37,38,39).
What are the key properties of 1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol?
1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol has a molecular weight of 665.74 g/mol, XLogP of 3.11, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4,6-bis[4-(2-hydroxy-3-methoxypropoxy)anilino]-1,3,5-triazin-2-yl]methyl]phenoxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 58059736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).