5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one

C8H17N3O2 — CID 131176788

IUPAC5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one
SMILESC[C@@H](CO)N1CN(C)C(=O)N(C)C1
InChIInChI=1S/C8H17N3O2/c1-7(4-12)11-5-9(2)8(13)10(3)6-11/h7,12H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyCJSWTSQGBDQQDA-ZETCQYMHSA-N
MW187.24 g/mol
LogP-0.42
Rot. Bonds2

About 5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one

5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one (PubChem CID 131176788) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one
PubChem CID131176788
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one
SMILESC[C@@H](CO)N1CN(C)C(=O)N(C)C1
InChIInChI=1S/C8H17N3O2/c1-7(4-12)11-5-9(2)8(13)10(3)6-11/h7,12H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyCJSWTSQGBDQQDA-ZETCQYMHSA-N
XLogP-0.42
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one?
The IUPAC name of 5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one (CID 131176788) is 5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one?
The canonical SMILES for 5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one is C[C@@H](CO)N1CN(C)C(=O)N(C)C1.
What is the InChIKey of 5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one?
The InChIKey is CJSWTSQGBDQQDA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-7(4-12)11-5-9(2)8(13)10(3)6-11/h7,12H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of 5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one?
5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one has a molecular weight of 187.24 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-hydroxypropan-2-yl]-1,3-dimethyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 131176788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).