6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

C20H28N2O3 — CID 142656438

IUPAC6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CC(C)(C)CCO)c1=O
InChIInChI=1S/C20H28N2O3/c1-14(2)17-16(12-15-8-6-5-7-9-15)21-19(25)22(18(17)24)13-20(3,4)10-11-23/h5-9,14,23H,10-13H2,1-4H3,(H,21,25)
InChIKeyDYOMOXIGYMDOIL-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.66
Rot. Bonds7

About 6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 142656438) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID142656438
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CC(C)(C)CCO)c1=O
InChIInChI=1S/C20H28N2O3/c1-14(2)17-16(12-15-8-6-5-7-9-15)21-19(25)22(18(17)24)13-20(3,4)10-11-23/h5-9,14,23H,10-13H2,1-4H3,(H,21,25)
InChIKeyDYOMOXIGYMDOIL-UHFFFAOYSA-N
XLogP2.66
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (CID 142656438) is 6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is CC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CC(C)(C)CCO)c1=O.
What is the InChIKey of 6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is DYOMOXIGYMDOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14(2)17-16(12-15-8-6-5-7-9-15)21-19(25)22(18(17)24)13-20(3,4)10-11-23/h5-9,14,23H,10-13H2,1-4H3,(H,21,25).
What are the key properties of 6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 344.46 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(4-hydroxy-2,2-dimethylbutyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 142656438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).