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

C9H15N3O6 — CID 21394004

IUPAC1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(O)C(C)n1c(=O)n(CO)c(=O)n(CO)c1=O
InChIInChI=1S/C9H15N3O6/c1-5(6(2)15)12-8(17)10(3-13)7(16)11(4-14)9(12)18/h5-6,13-15H,3-4H2,1-2H3
InChIKeyWUNVFMOYXIRUKQ-UHFFFAOYSA-N
MW261.23 g/mol
LogP-2.99
Rot. Bonds4

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

1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 21394004) has the molecular formula C9H15N3O6 and a molecular weight of 261.23 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID21394004
Molecular FormulaC9H15N3O6
Molecular Weight261.23 g/mol
Exact Mass261.10
IUPAC Name1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(O)C(C)n1c(=O)n(CO)c(=O)n(CO)c1=O
InChIInChI=1S/C9H15N3O6/c1-5(6(2)15)12-8(17)10(3-13)7(16)11(4-14)9(12)18/h5-6,13-15H,3-4H2,1-2H3
InChIKeyWUNVFMOYXIRUKQ-UHFFFAOYSA-N
XLogP-2.99
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-2.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione with MolForge

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Related Compounds

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-hydroxypropyl)-
CID 11120211
1-Methyl 3,5-bis-(2-hydroxyethyl) isocyanurate
CID 23550168
1,3-Bis(2-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione
CID 20255443
1,3,5-Tris[3-(dimethylamino)-2-hydroxypropyl]-1,3,5-triazaperhydroine-2,4,6-tr ione
CID 4278551
1,3-Diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 15307684
1-(2-Hydroxypropyl)-1,3,5-triazinane-2,4,6-trione
CID 20238986
5-(1-Hydroxybutan-2-yl)-1,3-bis(hydroxymethyl)-1,3,5-triazinan-2-one
CID 20359889
1,3-Bis(hydroxymethyl)-5-(1-hydroxypropan-2-yl)-1,3,5-triazinan-2-one
CID 20359890
1,3,5-Tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione
CID 20399571
1,3,5-Tris(2,3-dihydroxypropyl)-1,3,5-triazinane-2,4,6-trione
CID 20426869
1-(Hydroxymethyl)-3-(2-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione
CID 21393999
1-(3-Hydroxybutan-2-yl)-3-(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 21394000

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione (CID 21394004) is 1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione is CC(O)C(C)n1c(=O)n(CO)c(=O)n(CO)c1=O.
What is the InChIKey of 1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is WUNVFMOYXIRUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O6/c1-5(6(2)15)12-8(17)10(3-13)7(16)11(4-14)9(12)18/h5-6,13-15H,3-4H2,1-2H3.
What are the key properties of 1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione?
1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 261.23 g/mol, XLogP of -2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yl)-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 21394004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).