3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

C13H21N3O4 — CID 166558491

IUPAC3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CC[C@@H](CO)[C@H](O)C2)c(=O)[nH]1
InChIInChI=1S/C13H21N3O4/c1-9-6-12(19)16(13(20)14-9)5-4-15-3-2-10(8-17)11(18)7-15/h6,10-11,17-18H,2-5,7-8H2,1H3,(H,14,20)/t10-,11+/m0/s1
InChIKeyWRTUVUVTZBOCMD-WDEREUQCSA-N
MW283.33 g/mol
LogP-1.48
Rot. Bonds4

About 3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 166558491) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID166558491
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CC[C@@H](CO)[C@H](O)C2)c(=O)[nH]1
InChIInChI=1S/C13H21N3O4/c1-9-6-12(19)16(13(20)14-9)5-4-15-3-2-10(8-17)11(18)7-15/h6,10-11,17-18H,2-5,7-8H2,1H3,(H,14,20)/t10-,11+/m0/s1
InChIKeyWRTUVUVTZBOCMD-WDEREUQCSA-N
XLogP-1.48
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 166558491) is 3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(CCN2CC[C@@H](CO)[C@H](O)C2)c(=O)[nH]1.
What is the InChIKey of 3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is WRTUVUVTZBOCMD-WDEREUQCSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-9-6-12(19)16(13(20)14-9)5-4-15-3-2-10(8-17)11(18)7-15/h6,10-11,17-18H,2-5,7-8H2,1H3,(H,14,20)/t10-,11+/m0/s1.
What are the key properties of 3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 283.33 g/mol, XLogP of -1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 166558491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).