3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione

C17H20N2O3 — CID 15957883

IUPAC3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cn2c(=O)ccn([C@H]3CCCO3)c2=O)c1
InChIInChI=1S/C17H20N2O3/c1-12-8-13(2)10-14(9-12)11-19-15(20)5-6-18(17(19)21)16-4-3-7-22-16/h5-6,8-10,16H,3-4,7,11H2,1-2H3/t16-/m1/s1
InChIKeySQORZISMRTXUAV-MRXNPFEDSA-N
MW300.36 g/mol
LogP1.98
Rot. Bonds3

About 3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione

3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 15957883) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID15957883
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cn2c(=O)ccn([C@H]3CCCO3)c2=O)c1
InChIInChI=1S/C17H20N2O3/c1-12-8-13(2)10-14(9-12)11-19-15(20)5-6-18(17(19)21)16-4-3-7-22-16/h5-6,8-10,16H,3-4,7,11H2,1-2H3/t16-/m1/s1
InChIKeySQORZISMRTXUAV-MRXNPFEDSA-N
XLogP1.98
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione (CID 15957883) is 3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione is Cc1cc(C)cc(Cn2c(=O)ccn([C@H]3CCCO3)c2=O)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SQORZISMRTXUAV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12-8-13(2)10-14(9-12)11-19-15(20)5-6-18(17(19)21)16-4-3-7-22-16/h5-6,8-10,16H,3-4,7,11H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione?
3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 300.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl]-1-[(2R)-oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 15957883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).