[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate

C18H23N5O2 — CID 2545086

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCCCC2)n1
InChIInChI=1S/C18H23N5O2/c1-12-7-5-6-10-14(12)20-18-22-15(21-17(19)23-18)11-25-16(24)13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H3,19,20,21,22,23)
InChIKeyUMMRCVHMZOAZTD-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.13
Rot. Bonds5

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate (PubChem CID 2545086) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate
PubChem CID2545086
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCCCC2)n1
InChIInChI=1S/C18H23N5O2/c1-12-7-5-6-10-14(12)20-18-22-15(21-17(19)23-18)11-25-16(24)13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H3,19,20,21,22,23)
InChIKeyUMMRCVHMZOAZTD-UHFFFAOYSA-N
XLogP3.13
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate (CID 2545086) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate is Cc1ccccc1Nc1nc(N)nc(COC(=O)C2CCCCC2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate?
The InChIKey is UMMRCVHMZOAZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-7-5-6-10-14(12)20-18-22-15(21-17(19)23-18)11-25-16(24)13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H3,19,20,21,22,23).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate has a molecular weight of 341.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl cyclohexanecarboxylate is sourced from PubChem (CID 2545086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).