2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate

C11H17ClN6O2 — CID 21434555

IUPAC2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
SMILESC/C=C/CNc1nc(Cl)nc(NCCOC(=O)NC)n1
InChIInChI=1S/C11H17ClN6O2/c1-3-4-5-14-9-16-8(12)17-10(18-9)15-6-7-20-11(19)13-2/h3-4H,5-7H2,1-2H3,(H,13,19)(H2,14,15,16,17,18)/b4-3+
InChIKeyXXWGZPWHMSVZSH-ONEGZZNKSA-N
MW300.75 g/mol
LogP1.28
Rot. Bonds7

About 2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate

2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate (PubChem CID 21434555) has the molecular formula C11H17ClN6O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
PubChem CID21434555
Molecular FormulaC11H17ClN6O2
Molecular Weight300.75 g/mol
Exact Mass300.11
IUPAC Name2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
SMILESC/C=C/CNc1nc(Cl)nc(NCCOC(=O)NC)n1
InChIInChI=1S/C11H17ClN6O2/c1-3-4-5-14-9-16-8(12)17-10(18-9)15-6-7-20-11(19)13-2/h3-4H,5-7H2,1-2H3,(H,13,19)(H2,14,15,16,17,18)/b4-3+
InChIKeyXXWGZPWHMSVZSH-ONEGZZNKSA-N
XLogP1.28
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The IUPAC name of 2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate (CID 21434555) is 2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The canonical SMILES for 2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate is C/C=C/CNc1nc(Cl)nc(NCCOC(=O)NC)n1.
What is the InChIKey of 2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The InChIKey is XXWGZPWHMSVZSH-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H17ClN6O2/c1-3-4-5-14-9-16-8(12)17-10(18-9)15-6-7-20-11(19)13-2/h3-4H,5-7H2,1-2H3,(H,13,19)(H2,14,15,16,17,18)/b4-3+.
What are the key properties of 2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate has a molecular weight of 300.75 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate is sourced from PubChem (CID 21434555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).