1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione

C8H13N3O5 — CID 21394000

IUPAC1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(O)C(C)n1c(=O)[nH]c(=O)n(CO)c1=O
InChIInChI=1S/C8H13N3O5/c1-4(5(2)13)11-7(15)9-6(14)10(3-12)8(11)16/h4-5,12-13H,3H2,1-2H3,(H,9,14,15)
InChIKeyROGLSDGEYOTSNE-UHFFFAOYSA-N
MW231.21 g/mol
LogP-2.41
Rot. Bonds3

About 1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione

1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 21394000) has the molecular formula C8H13N3O5 and a molecular weight of 231.21 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID21394000
Molecular FormulaC8H13N3O5
Molecular Weight231.21 g/mol
Exact Mass231.09
IUPAC Name1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(O)C(C)n1c(=O)[nH]c(=O)n(CO)c1=O
InChIInChI=1S/C8H13N3O5/c1-4(5(2)13)11-7(15)9-6(14)10(3-12)8(11)16/h4-5,12-13H,3H2,1-2H3,(H,9,14,15)
InChIKeyROGLSDGEYOTSNE-UHFFFAOYSA-N
XLogP-2.41
TPSA117.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 5-2.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione (CID 21394000) is 1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione is CC(O)C(C)n1c(=O)[nH]c(=O)n(CO)c1=O.
What is the InChIKey of 1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ROGLSDGEYOTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O5/c1-4(5(2)13)11-7(15)9-6(14)10(3-12)8(11)16/h4-5,12-13H,3H2,1-2H3,(H,9,14,15).
What are the key properties of 1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione?
1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 231.21 g/mol, XLogP of -2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 21394000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).