2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine

C18H36N6O3 — CID 20822524

IUPAC2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCOCNc1nc(NCOCCCC)nc(NCOCCCC)n1
InChIInChI=1S/C18H36N6O3/c1-4-7-10-25-13-19-16-22-17(20-14-26-11-8-5-2)24-18(23-16)21-15-27-12-9-6-3/h4-15H2,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyPCTJBRKMCAROIR-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.43
Rot. Bonds18

About 2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 20822524) has the molecular formula C18H36N6O3 and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID20822524
Molecular FormulaC18H36N6O3
Molecular Weight384.53 g/mol
Exact Mass384.28
IUPAC Name2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCOCNc1nc(NCOCCCC)nc(NCOCCCC)n1
InChIInChI=1S/C18H36N6O3/c1-4-7-10-25-13-19-16-22-17(20-14-26-11-8-5-2)24-18(23-16)21-15-27-12-9-6-3/h4-15H2,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyPCTJBRKMCAROIR-UHFFFAOYSA-N
XLogP3.43
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.43
H-Bond Donors ≤ 53
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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Related Compounds

2-Amino-6-ethoxy-4-methylamino-1,3,5-triazine
CID 693795
s-Triazine-1,3,5-triamine, N,N',N''-tris(ethoxymethyl)-
CID 3057112
N-methyl-4-propoxy-6-(4,4,4-trifluorobutoxy)-1,3,5-triazin-2-amine
CID 82793486
N-methyl-4-propan-2-yloxy-6-(4,4,4-trifluorobutoxy)-1,3,5-triazin-2-amine
CID 82793809
4-ethoxy-N-methyl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazin-2-amine
CID 82794060
4-methoxy-N-methyl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazin-2-amine
CID 82794430
2-Amino-4-butoxy-6-methylamino-s-triazine
CID 459155
N-methyl-4,6-bis(prop-2-ynoxy)-1,3,5-triazin-2-amine
CID 4160528
4,6-Dibutoxy-1,3,5-triazin-2-amine
CID 35317
N~2~,N~2~,N~4~,N~4~,N~6~,N~6~-Hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 13160132
2-N,2-N-bis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 17865452
2-N,2-N,4-N-tributoxy-4-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 18695052

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 20822524) is 2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine is CCCCOCNc1nc(NCOCCCC)nc(NCOCCCC)n1.
What is the InChIKey of 2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PCTJBRKMCAROIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O3/c1-4-7-10-25-13-19-16-22-17(20-14-26-11-8-5-2)24-18(23-16)21-15-27-12-9-6-3/h4-15H2,1-3H3,(H3,19,20,21,22,23,24).
What are the key properties of 2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 384.53 g/mol, XLogP of 3.43, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris(butoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 20822524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).