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

C10H17ClN6O2 — CID 21434560

IUPAC2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
SMILESCNC(=O)OCCNc1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C10H17ClN6O2/c1-6(2)14-9-16-7(11)15-8(17-9)13-4-5-19-10(18)12-3/h6H,4-5H2,1-3H3,(H,12,18)(H2,13,14,15,16,17)
InChIKeyXWTOBHDZTZFZFA-UHFFFAOYSA-N
MW288.74 g/mol
LogP1.11
Rot. Bonds6

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

2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate (PubChem CID 21434560) has the molecular formula C10H17ClN6O2 and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
PubChem CID21434560
Molecular FormulaC10H17ClN6O2
Molecular Weight288.74 g/mol
Exact Mass288.11
IUPAC Name2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
SMILESCNC(=O)OCCNc1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C10H17ClN6O2/c1-6(2)14-9-16-7(11)15-8(17-9)13-4-5-19-10(18)12-3/h6H,4-5H2,1-3H3,(H,12,18)(H2,13,14,15,16,17)
InChIKeyXWTOBHDZTZFZFA-UHFFFAOYSA-N
XLogP1.11
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The IUPAC name of 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate (CID 21434560) is 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The canonical SMILES for 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate is CNC(=O)OCCNc1nc(Cl)nc(NC(C)C)n1.
What is the InChIKey of 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The InChIKey is XWTOBHDZTZFZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN6O2/c1-6(2)14-9-16-7(11)15-8(17-9)13-4-5-19-10(18)12-3/h6H,4-5H2,1-3H3,(H,12,18)(H2,13,14,15,16,17).
What are the key properties of 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate has a molecular weight of 288.74 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate is sourced from PubChem (CID 21434560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).