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

C16H21N5O2 — CID 2525125

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate
SMILESCCCCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C16H21N5O2/c1-3-4-9-14(22)23-10-13-19-15(17)21-16(20-13)18-12-8-6-5-7-11(12)2/h5-8H,3-4,9-10H2,1-2H3,(H3,17,18,19,20,21)
InChIKeySSNKJNREFFATIT-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.74
Rot. Bonds7

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate (PubChem CID 2525125) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate
PubChem CID2525125
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate
SMILESCCCCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C16H21N5O2/c1-3-4-9-14(22)23-10-13-19-15(17)21-16(20-13)18-12-8-6-5-7-11(12)2/h5-8H,3-4,9-10H2,1-2H3,(H3,17,18,19,20,21)
InChIKeySSNKJNREFFATIT-UHFFFAOYSA-N
XLogP2.74
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.74
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 pentanoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate (CID 2525125) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate is CCCCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate?
The InChIKey is SSNKJNREFFATIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-4-9-14(22)23-10-13-19-15(17)21-16(20-13)18-12-8-6-5-7-11(12)2/h5-8H,3-4,9-10H2,1-2H3,(H3,17,18,19,20,21).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl pentanoate has a molecular weight of 315.38 g/mol, XLogP of 2.74, 7 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 pentanoate is sourced from PubChem (CID 2525125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).