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

C13H22FN3O2 — CID 175934305

IUPAC1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCC(C)CN1CC2N(CF)CCC(=O)N2CC1=O
InChIInChI=1S/C13H22FN3O2/c1-3-10(2)6-16-7-11-15(9-14)5-4-12(18)17(11)8-13(16)19/h10-11H,3-9H2,1-2H3
InChIKeySFUAGOHHSDACME-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.66
Rot. Bonds4

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

1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 175934305) has the molecular formula C13H22FN3O2 and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID175934305
Molecular FormulaC13H22FN3O2
Molecular Weight271.34 g/mol
Exact Mass271.17
IUPAC Name1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCC(C)CN1CC2N(CF)CCC(=O)N2CC1=O
InChIInChI=1S/C13H22FN3O2/c1-3-10(2)6-16-7-11-15(9-14)5-4-12(18)17(11)8-13(16)19/h10-11H,3-9H2,1-2H3
InChIKeySFUAGOHHSDACME-UHFFFAOYSA-N
XLogP0.66
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-(Fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
CID 163281639
tert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 169005621
(9aR)-2-methyl-8-(3-methylbutyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
CID 56859202
(7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 126461741
CID 20577103
CID 20577103
1,2,3,6,8-pentamethyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
CID 22086768
CID 59938157
CID 59938157
9a-Propan-2-yl-1,2,3,6,8,9-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
CID 69716681
8-(2-Methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
CID 163281574
6-Methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
CID 163281582
(6S)-6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
CID 163281588
6-(Fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride
CID 163281638

Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 175934305) is 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.
What is the SMILES notation for 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CCC(C)CN1CC2N(CF)CCC(=O)N2CC1=O.
What is the InChIKey of 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is SFUAGOHHSDACME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O2/c1-3-10(2)6-16-7-11-15(9-14)5-4-12(18)17(11)8-13(16)19/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 271.34 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 175934305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).