methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate

C12H18ClN5O2 — CID 872499

IUPACmethyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(Cl)nc(NC2CCCCC2)n1
InChIInChI=1S/C12H18ClN5O2/c1-20-9(19)7-14-11-16-10(13)17-12(18-11)15-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyJHADLIRNILXDSJ-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate

methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 872499) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate
PubChem CID872499
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC Namemethyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(Cl)nc(NC2CCCCC2)n1
InChIInChI=1S/C12H18ClN5O2/c1-20-9(19)7-14-11-16-10(13)17-12(18-11)15-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyJHADLIRNILXDSJ-UHFFFAOYSA-N
XLogP1.85
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate (CID 872499) is methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate is COC(=O)CNc1nc(Cl)nc(NC2CCCCC2)n1.
What is the InChIKey of methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is JHADLIRNILXDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2/c1-20-9(19)7-14-11-16-10(13)17-12(18-11)15-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 299.76 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-6-(cyclohexylamino)-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 872499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).