2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine

C17H30IN3O3 — CID 156523376

IUPAC2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine
SMILESCCCCOc1nc(OCCCC(C)C)nc(OCCC(C)I)n1
InChIInChI=1S/C17H30IN3O3/c1-5-6-10-22-15-19-16(23-11-7-8-13(2)3)21-17(20-15)24-12-9-14(4)18/h13-14H,5-12H2,1-4H3
InChIKeyBPQMBMOMMHCMRG-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.46
Rot. Bonds13

About 2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine

2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine (PubChem CID 156523376) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine
PubChem CID156523376
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Name2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine
SMILESCCCCOc1nc(OCCCC(C)C)nc(OCCC(C)I)n1
InChIInChI=1S/C17H30IN3O3/c1-5-6-10-22-15-19-16(23-11-7-8-13(2)3)21-17(20-15)24-12-9-14(4)18/h13-14H,5-12H2,1-4H3
InChIKeyBPQMBMOMMHCMRG-UHFFFAOYSA-N
XLogP4.46
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylpentoxy)-6-propoxy-1,3,5-triazin-2-yl]hydrazine
CID 80910606
N-ethyl-4-(4-methylpentoxy)-6-propoxy-1,3,5-triazin-2-amine
CID 80861519
4-(3-methylbutoxy)-6-propoxy-1,3,5-triazin-2-amine
CID 80858156
2-butoxy-4,6-dichloro-5-methylpyrimidine
CID 118940482
[4-(3-methylbutoxy)-6-propoxy-1,3,5-triazin-2-yl]hydrazine
CID 80909820
1-[2-[2-[2-(4-iodopentoxy)ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 166678636
5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
CID 67864487
4-ethoxy-N-ethyl-6-(3-methylbutoxy)-1,3,5-triazin-2-amine
CID 80859393
3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate
CID 20821804
1-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
N-methyl-4-pentoxy-6-propoxy-1,3,5-triazin-2-amine
CID 80865211
5-iodo-2-(3-methylbutoxy)pyrimidine
CID 116649142

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine?
The IUPAC name of 2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine (CID 156523376) is 2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine.
What is the SMILES notation for 2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine?
The canonical SMILES for 2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine is CCCCOc1nc(OCCCC(C)C)nc(OCCC(C)I)n1.
What is the InChIKey of 2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine?
The InChIKey is BPQMBMOMMHCMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30IN3O3/c1-5-6-10-22-15-19-16(23-11-7-8-13(2)3)21-17(20-15)24-12-9-14(4)18/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine?
2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine has a molecular weight of 451.35 g/mol, XLogP of 4.46, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-(3-iodobutoxy)-6-(4-methylpentoxy)-1,3,5-triazine is sourced from PubChem (CID 156523376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).