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

C18H30FN3O4 — CID 169005621

IUPACtert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCCC(C)CN1CC2N(C(=O)OC(C)(C)C)CCC(=O)N2C(CF)C1=O
InChIInChI=1S/C18H30FN3O4/c1-6-12(2)10-20-11-14-21(17(25)26-18(3,4)5)8-7-15(23)22(14)13(9-19)16(20)24/h12-14H,6-11H2,1-5H3
InChIKeyCSLMLSBOFPZCNW-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.01
Rot. Bonds4

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

tert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 169005621) has the molecular formula C18H30FN3O4 and a molecular weight of 371.45 g/mol. Its IUPAC name is tert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID169005621
Molecular FormulaC18H30FN3O4
Molecular Weight371.45 g/mol
Exact Mass371.22
IUPAC Nametert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCCC(C)CN1CC2N(C(=O)OC(C)(C)C)CCC(=O)N2C(CF)C1=O
InChIInChI=1S/C18H30FN3O4/c1-6-12(2)10-20-11-14-21(17(25)26-18(3,4)5)8-7-15(23)22(14)13(9-19)16(20)24/h12-14H,6-11H2,1-5H3
InChIKeyCSLMLSBOFPZCNW-UHFFFAOYSA-N
XLogP2.01
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is CCC(C)CN1CC2N(C(=O)OC(C)(C)C)CCC(=O)N2C(CF)C1=O.
What is the InChIKey of tert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is CSLMLSBOFPZCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O4/c1-6-12(2)10-20-11-14-21(17(25)26-18(3,4)5)8-7-15(23)22(14)13(9-19)16(20)24/h12-14H,6-11H2,1-5H3.
What are the key properties of tert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
tert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 371.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(fluoromethyl)-8-(2-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 169005621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).