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

C11H19ClN6O3 — CID 21434527

IUPAC2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
SMILESCNC(=O)OCCNc1nc(Cl)nc(NCCCOC)n1
InChIInChI=1S/C11H19ClN6O3/c1-13-11(19)21-7-5-15-10-17-8(12)16-9(18-10)14-4-3-6-20-2/h3-7H2,1-2H3,(H,13,19)(H2,14,15,16,17,18)
InChIKeyRCEXYDJHTVUJPX-UHFFFAOYSA-N
MW318.77 g/mol
LogP0.74
Rot. Bonds9

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

2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate (PubChem CID 21434527) has the molecular formula C11H19ClN6O3 and a molecular weight of 318.77 g/mol. Its IUPAC name is 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
PubChem CID21434527
Molecular FormulaC11H19ClN6O3
Molecular Weight318.77 g/mol
Exact Mass318.12
IUPAC Name2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
SMILESCNC(=O)OCCNc1nc(Cl)nc(NCCCOC)n1
InChIInChI=1S/C11H19ClN6O3/c1-13-11(19)21-7-5-15-10-17-8(12)16-9(18-10)14-4-3-6-20-2/h3-7H2,1-2H3,(H,13,19)(H2,14,15,16,17,18)
InChIKeyRCEXYDJHTVUJPX-UHFFFAOYSA-N
XLogP0.74
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The IUPAC name of 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate (CID 21434527) is 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The canonical SMILES for 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate is CNC(=O)OCCNc1nc(Cl)nc(NCCCOC)n1.
What is the InChIKey of 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The InChIKey is RCEXYDJHTVUJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN6O3/c1-13-11(19)21-7-5-15-10-17-8(12)16-9(18-10)14-4-3-6-20-2/h3-7H2,1-2H3,(H,13,19)(H2,14,15,16,17,18).
What are the key properties of 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate has a molecular weight of 318.77 g/mol, XLogP of 0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate is sourced from PubChem (CID 21434527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).