5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one

C16H25N3O3 — CID 56746799

IUPAC5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC[C@H]1CN(C(=O)c2cnc(C(C)C)[nH]c2=O)CC[C@@]1(C)O
InChIInChI=1S/C16H25N3O3/c1-5-11-9-19(7-6-16(11,4)22)15(21)12-8-17-13(10(2)3)18-14(12)20/h8,10-11,22H,5-7,9H2,1-4H3,(H,17,18,20)/t11-,16+/m0/s1
InChIKeyMHJXRNBDKZDZAB-MEDUHNTESA-N
MW307.39 g/mol
LogP1.52
Rot. Bonds3

About 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one

5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 56746799) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID56746799
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC[C@H]1CN(C(=O)c2cnc(C(C)C)[nH]c2=O)CC[C@@]1(C)O
InChIInChI=1S/C16H25N3O3/c1-5-11-9-19(7-6-16(11,4)22)15(21)12-8-17-13(10(2)3)18-14(12)20/h8,10-11,22H,5-7,9H2,1-4H3,(H,17,18,20)/t11-,16+/m0/s1
InChIKeyMHJXRNBDKZDZAB-MEDUHNTESA-N
XLogP1.52
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one (CID 56746799) is 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one is CC[C@H]1CN(C(=O)c2cnc(C(C)C)[nH]c2=O)CC[C@@]1(C)O.
What is the InChIKey of 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is MHJXRNBDKZDZAB-MEDUHNTESA-N. The full InChI is InChI=1S/C16H25N3O3/c1-5-11-9-19(7-6-16(11,4)22)15(21)12-8-17-13(10(2)3)18-14(12)20/h8,10-11,22H,5-7,9H2,1-4H3,(H,17,18,20)/t11-,16+/m0/s1.
What are the key properties of 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one?
5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 307.39 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 56746799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).