6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione

C17H21N3O2 — CID 126450028

IUPAC6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC1(C)CN(Cc2cc(=O)[nH]c(=O)[nH]2)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H21N3O2/c1-17(2)11-20(9-13-8-15(21)19-16(22)18-13)10-14(17)12-6-4-3-5-7-12/h3-8,14H,9-11H2,1-2H3,(H2,18,19,21,22)/t14-/m1/s1
InChIKeyIASQXXYOJKRDKF-CQSZACIVSA-N
MW299.37 g/mol
LogP1.69
Rot. Bonds3

About 6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 126450028) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID126450028
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC1(C)CN(Cc2cc(=O)[nH]c(=O)[nH]2)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H21N3O2/c1-17(2)11-20(9-13-8-15(21)19-16(22)18-13)10-14(17)12-6-4-3-5-7-12/h3-8,14H,9-11H2,1-2H3,(H2,18,19,21,22)/t14-/m1/s1
InChIKeyIASQXXYOJKRDKF-CQSZACIVSA-N
XLogP1.69
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione (CID 126450028) is 6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione is CC1(C)CN(Cc2cc(=O)[nH]c(=O)[nH]2)C[C@@H]1c1ccccc1.
What is the InChIKey of 6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is IASQXXYOJKRDKF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2)11-20(9-13-8-15(21)19-16(22)18-13)10-14(17)12-6-4-3-5-7-12/h3-8,14H,9-11H2,1-2H3,(H2,18,19,21,22)/t14-/m1/s1.
What are the key properties of 6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 299.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126450028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).