8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one

C14H18N6O4S — CID 131697080

IUPAC8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
SMILESCS(=O)(=O)CCC(=O)N1CCn2c(nc(Cn3cncn3)cc2=O)C1
InChIInChI=1S/C14H18N6O4S/c1-25(23,24)5-2-13(21)18-3-4-20-12(8-18)17-11(6-14(20)22)7-19-10-15-9-16-19/h6,9-10H,2-5,7-8H2,1H3
InChIKeyBAMRJIRHWYSGED-UHFFFAOYSA-N
MW366.40 g/mol
LogP-1.34
Rot. Bonds5

About 8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one

8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one (PubChem CID 131697080) has the molecular formula C14H18N6O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
PubChem CID131697080
Molecular FormulaC14H18N6O4S
Molecular Weight366.40 g/mol
Exact Mass366.11
IUPAC Name8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
SMILESCS(=O)(=O)CCC(=O)N1CCn2c(nc(Cn3cncn3)cc2=O)C1
InChIInChI=1S/C14H18N6O4S/c1-25(23,24)5-2-13(21)18-3-4-20-12(8-18)17-11(6-14(20)22)7-19-10-15-9-16-19/h6,9-10H,2-5,7-8H2,1H3
InChIKeyBAMRJIRHWYSGED-UHFFFAOYSA-N
XLogP-1.34
TPSA120.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

8-[2-(1-hydroxycyclobutyl)acetyl]-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 155870088
8-(4-methylcyclohexanecarbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 131691757
8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid
CID 155870428
9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382266
9-(thiophen-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467726
9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382269
9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
CID 118745312
2-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 97390304
4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
CID 60718090
1-(3-methylsulfonylpropanoyl)piperidin-4-one
CID 164545442
cyclopent-3-en-1-yl-[3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97471216
N,N-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]acetamide
CID 97390308

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one (CID 131697080) is 8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one is CS(=O)(=O)CCC(=O)N1CCn2c(nc(Cn3cncn3)cc2=O)C1.
What is the InChIKey of 8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
The InChIKey is BAMRJIRHWYSGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4S/c1-25(23,24)5-2-13(21)18-3-4-20-12(8-18)17-11(6-14(20)22)7-19-10-15-9-16-19/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one has a molecular weight of 366.40 g/mol, XLogP of -1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 131697080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).