6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione

C13H22FN3O2 — CID 163281639

IUPAC6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCC(C)CN1CC2NCCC(=O)N2C(CF)C1=O
InChIInChI=1S/C13H22FN3O2/c1-3-9(2)7-16-8-11-15-5-4-12(18)17(11)10(6-14)13(16)19/h9-11,15H,3-8H2,1-2H3
InChIKeyOTBMPQMCNZFOKZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.36
Rot. Bonds4

About 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione

6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 163281639) has the molecular formula C13H22FN3O2 and a molecular weight of 271.34 g/mol. Its IUPAC name is 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID163281639
Molecular FormulaC13H22FN3O2
Molecular Weight271.34 g/mol
Exact Mass271.17
IUPAC Name6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCC(C)CN1CC2NCCC(=O)N2C(CF)C1=O
InChIInChI=1S/C13H22FN3O2/c1-3-9(2)7-16-8-11-15-5-4-12(18)17(11)10(6-14)13(16)19/h9-11,15H,3-8H2,1-2H3
InChIKeyOTBMPQMCNZFOKZ-UHFFFAOYSA-N
XLogP0.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione with MolForge

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Related Compounds

(7R,9aR)-N-cyclohexyl-7-isopropyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56856254
(7S,9aR)-N-cyclohexyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 126461967
6,8-Dimethyl-2,4,7-trioxohexahydropteridin
CID 74050912
1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
CID 175934305
N-ethyl-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 50965317
(7S,9aR)-2-(cyclopropylmethyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56853176
(7S,9aR)-7-ethyl-2-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856083
2-Methyl-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 18338736
1,2,3,6,8-pentamethyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
CID 22086768
1-Propan-2-yl-2,3,6,8,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
CID 69716679
9a-Propan-2-yl-1,2,3,6,8,9-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
CID 69716681
6,7,8-Trimethyl-1,4a,5,6,7,8a-hexahydropteridine-2,4-dione
CID 78199743

Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione (CID 163281639) is 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione.
What is the SMILES notation for 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione is CCC(C)CN1CC2NCCC(=O)N2C(CF)C1=O.
What is the InChIKey of 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is OTBMPQMCNZFOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O2/c1-3-9(2)7-16-8-11-15-5-4-12(18)17(11)10(6-14)13(16)19/h9-11,15H,3-8H2,1-2H3.
What are the key properties of 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 271.34 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 163281639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).