5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

C20H22N6O3 — CID 164694464

IUPAC5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESC[C@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)Cc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C20H22N6O3/c1-13-11-25(18(27)9-15-10-21-20(29)22-19(15)28)12-17-24-23-16(26(13)17)8-7-14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H2,21,22,28,29)/t13-/m0/s1
InChIKeyDNCLIXXXHHCZLF-ZDUSSCGKSA-N
MW394.44 g/mol
LogP0.59
Rot. Bonds5

About 5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 164694464) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
PubChem CID164694464
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESC[C@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)Cc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C20H22N6O3/c1-13-11-25(18(27)9-15-10-21-20(29)22-19(15)28)12-17-24-23-16(26(13)17)8-7-14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H2,21,22,28,29)/t13-/m0/s1
InChIKeyDNCLIXXXHHCZLF-ZDUSSCGKSA-N
XLogP0.59
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 164694464) is 5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is C[C@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)Cc2nnc(CCc3ccccc3)n21.
What is the InChIKey of 5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is DNCLIXXXHHCZLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13-11-25(18(27)9-15-10-21-20(29)22-19(15)28)12-17-24-23-16(26(13)17)8-7-14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H2,21,22,28,29)/t13-/m0/s1.
What are the key properties of 5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 394.44 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 164694464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).