[4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate

C18H27N3O6 — CID 16663502

IUPAC[4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)Oc1nc(OC(=O)[C@@H](C)CC)nc(OC(=O)[C@@H](C)CC)n1
InChIInChI=1S/C18H27N3O6/c1-7-10(4)13(22)25-16-19-17(26-14(23)11(5)8-2)21-18(20-16)27-15(24)12(6)9-3/h10-12H,7-9H2,1-6H3/t10-,11-,12-/m0/s1
InChIKeyQHOWZIMPZVOATQ-SRVKXCTJSA-N
MW381.43 g/mol
LogP2.73
Rot. Bonds9

About [4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate

[4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate (PubChem CID 16663502) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is [4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate
PubChem CID16663502
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name[4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)Oc1nc(OC(=O)[C@@H](C)CC)nc(OC(=O)[C@@H](C)CC)n1
InChIInChI=1S/C18H27N3O6/c1-7-10(4)13(22)25-16-19-17(26-14(23)11(5)8-2)21-18(20-16)27-15(24)12(6)9-3/h10-12H,7-9H2,1-6H3/t10-,11-,12-/m0/s1
InChIKeyQHOWZIMPZVOATQ-SRVKXCTJSA-N
XLogP2.73
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate?
The IUPAC name of [4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate (CID 16663502) is [4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)Oc1nc(OC(=O)[C@@H](C)CC)nc(OC(=O)[C@@H](C)CC)n1.
What is the InChIKey of [4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate?
The InChIKey is QHOWZIMPZVOATQ-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-7-10(4)13(22)25-16-19-17(26-14(23)11(5)8-2)21-18(20-16)27-15(24)12(6)9-3/h10-12H,7-9H2,1-6H3/t10-,11-,12-/m0/s1.
What are the key properties of [4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate?
[4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate has a molecular weight of 381.43 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 16663502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).