5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione

C18H22N4O3 — CID 124906689

IUPAC5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CCN2CCNC(=O)[C@@H]2Cc2ccccc2)c1=O
InChIInChI=1S/C18H22N4O3/c1-21-17(24)14(12-20-18(21)25)7-9-22-10-8-19-16(23)15(22)11-13-5-3-2-4-6-13/h2-6,12,15H,7-11H2,1H3,(H,19,23)(H,20,25)/t15-/m0/s1
InChIKeyIRGOTECGSJCBAN-HNNXBMFYSA-N
MW342.40 g/mol
LogP-0.34
Rot. Bonds5

About 5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 124906689) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID124906689
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CCN2CCNC(=O)[C@@H]2Cc2ccccc2)c1=O
InChIInChI=1S/C18H22N4O3/c1-21-17(24)14(12-20-18(21)25)7-9-22-10-8-19-16(23)15(22)11-13-5-3-2-4-6-13/h2-6,12,15H,7-11H2,1H3,(H,19,23)(H,20,25)/t15-/m0/s1
InChIKeyIRGOTECGSJCBAN-HNNXBMFYSA-N
XLogP-0.34
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 124906689) is 5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(CCN2CCNC(=O)[C@@H]2Cc2ccccc2)c1=O.
What is the InChIKey of 5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is IRGOTECGSJCBAN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21-17(24)14(12-20-18(21)25)7-9-22-10-8-19-16(23)15(22)11-13-5-3-2-4-6-13/h2-6,12,15H,7-11H2,1H3,(H,19,23)(H,20,25)/t15-/m0/s1.
What are the key properties of 5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione?
5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 342.40 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]ethyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 124906689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).