3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

C17H23N3O3 — CID 124907133

IUPAC3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN(C)CC[C@H](O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H23N3O3/c1-13-12-16(22)20(17(23)18-13)11-10-19(2)9-8-15(21)14-6-4-3-5-7-14/h3-7,12,15,21H,8-11H2,1-2H3,(H,18,23)/t15-/m0/s1
InChIKeyWVIKNMGPYZOIKB-HNNXBMFYSA-N
MW317.39 g/mol
LogP0.90
Rot. Bonds7

About 3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 124907133) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID124907133
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN(C)CC[C@H](O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H23N3O3/c1-13-12-16(22)20(17(23)18-13)11-10-19(2)9-8-15(21)14-6-4-3-5-7-14/h3-7,12,15,21H,8-11H2,1-2H3,(H,18,23)/t15-/m0/s1
InChIKeyWVIKNMGPYZOIKB-HNNXBMFYSA-N
XLogP0.90
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 124907133) is 3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(CCN(C)CC[C@H](O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is WVIKNMGPYZOIKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-13-12-16(22)20(17(23)18-13)11-10-19(2)9-8-15(21)14-6-4-3-5-7-14/h3-7,12,15,21H,8-11H2,1-2H3,(H,18,23)/t15-/m0/s1.
What are the key properties of 3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 317.39 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S)-3-hydroxy-3-phenylpropyl]-methylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 124907133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).