6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine

C29H49N5O4 — CID 139957052

IUPAC6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCOCc1cc(COCCCC)c(COCCCC)c(-c2nc(N)nc(N)n2)c1COCCCC
InChIInChI=1S/C29H49N5O4/c1-5-9-13-35-18-22-17-23(19-36-14-10-6-2)25(21-38-16-12-8-4)26(24(22)20-37-15-11-7-3)27-32-28(30)34-29(31)33-27/h17H,5-16,18-21H2,1-4H3,(H4,30,31,32,33,34)
InChIKeyQVMFWTVSBMKXSE-UHFFFAOYSA-N
MW531.74 g/mol
LogP5.97
Rot. Bonds21

About 6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine

6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 139957052) has the molecular formula C29H49N5O4 and a molecular weight of 531.74 g/mol. Its IUPAC name is 6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID139957052
Molecular FormulaC29H49N5O4
Molecular Weight531.74 g/mol
Exact Mass531.38
IUPAC Name6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCOCc1cc(COCCCC)c(COCCCC)c(-c2nc(N)nc(N)n2)c1COCCCC
InChIInChI=1S/C29H49N5O4/c1-5-9-13-35-18-22-17-23(19-36-14-10-6-2)25(21-38-16-12-8-4)26(24(22)20-37-15-11-7-3)27-32-28(30)34-29(31)33-27/h17H,5-16,18-21H2,1-4H3,(H4,30,31,32,33,34)
InChIKeyQVMFWTVSBMKXSE-UHFFFAOYSA-N
XLogP5.97
TPSA127.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 139957052) is 6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine is CCCCOCc1cc(COCCCC)c(COCCCC)c(-c2nc(N)nc(N)n2)c1COCCCC.
What is the InChIKey of 6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is QVMFWTVSBMKXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N5O4/c1-5-9-13-35-18-22-17-23(19-36-14-10-6-2)25(21-38-16-12-8-4)26(24(22)20-37-15-11-7-3)27-32-28(30)34-29(31)33-27/h17H,5-16,18-21H2,1-4H3,(H4,30,31,32,33,34).
What are the key properties of 6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 531.74 g/mol, XLogP of 5.97, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3,5,6-tetrakis(butoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 139957052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).