5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

C18H27N3O4 — CID 72915962

IUPAC5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)c(=O)[nH]1
InChIInChI=1S/C18H27N3O4/c1-12-11-21(6-5-18(12,24)15-3-7-25-8-4-15)16(22)9-14-10-19-13(2)20-17(14)23/h10,12,15,24H,3-9,11H2,1-2H3,(H,19,20,23)/t12-,18+/m1/s1
InChIKeyWDRXPJOILCZIRL-XIKOKIGWSA-N
MW349.43 g/mol
LogP0.65
Rot. Bonds3

About 5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 72915962) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID72915962
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)c(=O)[nH]1
InChIInChI=1S/C18H27N3O4/c1-12-11-21(6-5-18(12,24)15-3-7-25-8-4-15)16(22)9-14-10-19-13(2)20-17(14)23/h10,12,15,24H,3-9,11H2,1-2H3,(H,19,20,23)/t12-,18+/m1/s1
InChIKeyWDRXPJOILCZIRL-XIKOKIGWSA-N
XLogP0.65
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (CID 72915962) is 5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(CC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)c(=O)[nH]1.
What is the InChIKey of 5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is WDRXPJOILCZIRL-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12-11-21(6-5-18(12,24)15-3-7-25-8-4-15)16(22)9-14-10-19-13(2)20-17(14)23/h10,12,15,24H,3-9,11H2,1-2H3,(H,19,20,23)/t12-,18+/m1/s1.
What are the key properties of 5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 349.43 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72915962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).