pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate

C19H30N6O5 — CID 3472008

IUPACpentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCCCCOC(=O)CNc1nc(NCC(=O)OCCCCC)nc(OCC#N)n1
InChIInChI=1S/C19H30N6O5/c1-3-5-7-10-28-15(26)13-21-17-23-18(25-19(24-17)30-12-9-20)22-14-16(27)29-11-8-6-4-2/h3-8,10-14H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyCUTZLVKLFFGCAU-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.06
Rot. Bonds16

About pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate

pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 3472008) has the molecular formula C19H30N6O5 and a molecular weight of 422.49 g/mol. Its IUPAC name is pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namepentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
PubChem CID3472008
Molecular FormulaC19H30N6O5
Molecular Weight422.49 g/mol
Exact Mass422.23
IUPAC Namepentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCCCCOC(=O)CNc1nc(NCC(=O)OCCCCC)nc(OCC#N)n1
InChIInChI=1S/C19H30N6O5/c1-3-5-7-10-28-15(26)13-21-17-23-18(25-19(24-17)30-12-9-20)22-14-16(27)29-11-8-6-4-2/h3-8,10-14H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyCUTZLVKLFFGCAU-UHFFFAOYSA-N
XLogP2.06
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate (CID 3472008) is pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate is CCCCCOC(=O)CNc1nc(NCC(=O)OCCCCC)nc(OCC#N)n1.
What is the InChIKey of pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is CUTZLVKLFFGCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O5/c1-3-5-7-10-28-15(26)13-21-17-23-18(25-19(24-17)30-12-9-20)22-14-16(27)29-11-8-6-4-2/h3-8,10-14H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 422.49 g/mol, XLogP of 2.06, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[[4-(cyanomethoxy)-6-[(2-oxo-2-pentoxyethyl)amino]-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 3472008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).