5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione

C11H16N2O4 — CID 11817300

IUPAC5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc([C@H]2C[C@H](CO)CC[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H16N2O4/c14-5-6-1-2-9(15)7(3-6)8-4-12-11(17)13-10(8)16/h4,6-7,9,14-15H,1-3,5H2,(H2,12,13,16,17)/t6-,7-,9+/m1/s1
InChIKeyRMOFLUWQQCTICL-BHNWBGBOSA-N
MW240.26 g/mol
LogP-0.70
Rot. Bonds2

About 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione

5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione (PubChem CID 11817300) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione
PubChem CID11817300
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc([C@H]2C[C@H](CO)CC[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H16N2O4/c14-5-6-1-2-9(15)7(3-6)8-4-12-11(17)13-10(8)16/h4,6-7,9,14-15H,1-3,5H2,(H2,12,13,16,17)/t6-,7-,9+/m1/s1
InChIKeyRMOFLUWQQCTICL-BHNWBGBOSA-N
XLogP-0.70
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione (CID 11817300) is 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc([C@H]2C[C@H](CO)CC[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione?
The InChIKey is RMOFLUWQQCTICL-BHNWBGBOSA-N. The full InChI is InChI=1S/C11H16N2O4/c14-5-6-1-2-9(15)7(3-6)8-4-12-11(17)13-10(8)16/h4,6-7,9,14-15H,1-3,5H2,(H2,12,13,16,17)/t6-,7-,9+/m1/s1.
What are the key properties of 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione?
5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione has a molecular weight of 240.26 g/mol, XLogP of -0.70, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11817300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).