6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione

C11H17N3O4 — CID 72864825

IUPAC6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESC[C@@]1(O)CCN(Cc2cc(=O)[nH]c(=O)[nH]2)C[C@@H]1O
InChIInChI=1S/C11H17N3O4/c1-11(18)2-3-14(6-8(11)15)5-7-4-9(16)13-10(17)12-7/h4,8,15,18H,2-3,5-6H2,1H3,(H2,12,13,16,17)/t8-,11+/m0/s1
InChIKeySMXWDOYQZYUYOU-GZMMTYOYSA-N
MW255.27 g/mol
LogP-1.62
Rot. Bonds2

About 6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 72864825) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID72864825
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESC[C@@]1(O)CCN(Cc2cc(=O)[nH]c(=O)[nH]2)C[C@@H]1O
InChIInChI=1S/C11H17N3O4/c1-11(18)2-3-14(6-8(11)15)5-7-4-9(16)13-10(17)12-7/h4,8,15,18H,2-3,5-6H2,1H3,(H2,12,13,16,17)/t8-,11+/m0/s1
InChIKeySMXWDOYQZYUYOU-GZMMTYOYSA-N
XLogP-1.62
TPSA109.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione (CID 72864825) is 6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione is C[C@@]1(O)CCN(Cc2cc(=O)[nH]c(=O)[nH]2)C[C@@H]1O.
What is the InChIKey of 6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is SMXWDOYQZYUYOU-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(18)2-3-14(6-8(11)15)5-7-4-9(16)13-10(17)12-7/h4,8,15,18H,2-3,5-6H2,1H3,(H2,12,13,16,17)/t8-,11+/m0/s1.
What are the key properties of 6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 255.27 g/mol, XLogP of -1.62, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 72864825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).