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

C18H23N3O3 — CID 162636183

IUPAC3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CC[C@H](c3ccccc3)[C@H](O)C2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O3/c1-13-11-17(23)21(18(24)19-13)10-9-20-8-7-15(16(22)12-20)14-5-3-2-4-6-14/h2-6,11,15-16,22H,7-10,12H2,1H3,(H,19,24)/t15-,16-/m1/s1
InChIKeyCOACBTZYWRQTSR-HZPDHXFCSA-N
MW329.40 g/mol
LogP0.70
Rot. Bonds4

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

3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 162636183) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID162636183
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CC[C@H](c3ccccc3)[C@H](O)C2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O3/c1-13-11-17(23)21(18(24)19-13)10-9-20-8-7-15(16(22)12-20)14-5-3-2-4-6-14/h2-6,11,15-16,22H,7-10,12H2,1H3,(H,19,24)/t15-,16-/m1/s1
InChIKeyCOACBTZYWRQTSR-HZPDHXFCSA-N
XLogP0.70
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 162636183) is 3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(CCN2CC[C@H](c3ccccc3)[C@H](O)C2)c(=O)[nH]1.
What is the InChIKey of 3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is COACBTZYWRQTSR-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-11-17(23)21(18(24)19-13)10-9-20-8-7-15(16(22)12-20)14-5-3-2-4-6-14/h2-6,11,15-16,22H,7-10,12H2,1H3,(H,19,24)/t15-,16-/m1/s1.
What are the key properties of 3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 329.40 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 162636183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).