2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine

C21H39N5O3 — CID 58341523

IUPAC2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(C)c1nc(C2CCCC2)nc(N(COC)COCCCC)n1
InChIInChI=1S/C21H39N5O3/c1-5-7-13-28-15-25(3)20-22-19(18-11-9-10-12-18)23-21(24-20)26(16-27-4)17-29-14-8-6-2/h18H,5-17H2,1-4H3
InChIKeyKPEGLIIHTCUZCC-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.92
Rot. Bonds15

About 2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 58341523) has the molecular formula C21H39N5O3 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID58341523
Molecular FormulaC21H39N5O3
Molecular Weight409.58 g/mol
Exact Mass409.31
IUPAC Name2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(C)c1nc(C2CCCC2)nc(N(COC)COCCCC)n1
InChIInChI=1S/C21H39N5O3/c1-5-7-13-28-15-25(3)20-22-19(18-11-9-10-12-18)23-21(24-20)26(16-27-4)17-29-14-8-6-2/h18H,5-17H2,1-4H3
InChIKeyKPEGLIIHTCUZCC-UHFFFAOYSA-N
XLogP3.92
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 58341523) is 2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine is CCCCOCN(C)c1nc(C2CCCC2)nc(N(COC)COCCCC)n1.
What is the InChIKey of 2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is KPEGLIIHTCUZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O3/c1-5-7-13-28-15-25(3)20-22-19(18-11-9-10-12-18)23-21(24-20)26(16-27-4)17-29-14-8-6-2/h18H,5-17H2,1-4H3.
What are the key properties of 2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 409.58 g/mol, XLogP of 3.92, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(butoxymethyl)-6-cyclopentyl-2-N-(methoxymethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58341523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).