6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C18H22N2O4 — CID 10664169

IUPAC6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCc1c(Cc2ccccc2)n([C@@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O4/c1-2-14-15(10-12-6-4-3-5-7-12)20(18(23)19-17(14)22)16-9-8-13(11-21)24-16/h3-7,13,16,21H,2,8-11H2,1H3,(H,19,22,23)/t13-,16-/m0/s1
InChIKeyAQXPPFQAEINNGR-BBRMVZONSA-N
MW330.38 g/mol
LogP1.36
Rot. Bonds5

About 6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10664169) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID10664169
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCc1c(Cc2ccccc2)n([C@@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O4/c1-2-14-15(10-12-6-4-3-5-7-12)20(18(23)19-17(14)22)16-9-8-13(11-21)24-16/h3-7,13,16,21H,2,8-11H2,1H3,(H,19,22,23)/t13-,16-/m0/s1
InChIKeyAQXPPFQAEINNGR-BBRMVZONSA-N
XLogP1.36
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 10664169) is 6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CCc1c(Cc2ccccc2)n([C@@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is AQXPPFQAEINNGR-BBRMVZONSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-14-15(10-12-6-4-3-5-7-12)20(18(23)19-17(14)22)16-9-8-13(11-21)24-16/h3-7,13,16,21H,2,8-11H2,1H3,(H,19,22,23)/t13-,16-/m0/s1.
What are the key properties of 6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 330.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10664169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).