2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine

C19H23FN6O3 — CID 145089253

IUPAC2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine
SMILESCN1C(=O)C2CCOCC2(N)N=C1N.Cc1nccnc1Oc1ccc(F)cc1
InChIInChI=1S/C11H9FN2O.C8H14N4O2/c1-8-11(14-7-6-13-8)15-10-4-2-9(12)3-5-10;1-12-6(13)5-2-3-14-4-8(5,10)11-7(12)9/h2-7H,1H3;5H,2-4,10H2,1H3,(H2,9,11)
InChIKeyZBCYQNDAFMICHL-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.18
Rot. Bonds2

About 2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine

2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine (PubChem CID 145089253) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine.

Molecular Properties

Compound Name2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine
PubChem CID145089253
Molecular FormulaC19H23FN6O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Name2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine
SMILESCN1C(=O)C2CCOCC2(N)N=C1N.Cc1nccnc1Oc1ccc(F)cc1
InChIInChI=1S/C11H9FN2O.C8H14N4O2/c1-8-11(14-7-6-13-8)15-10-4-2-9(12)3-5-10;1-12-6(13)5-2-3-14-4-8(5,10)11-7(12)9/h2-7H,1H3;5H,2-4,10H2,1H3,(H2,9,11)
InChIKeyZBCYQNDAFMICHL-UHFFFAOYSA-N
XLogP1.18
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine?
The IUPAC name of 2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine (CID 145089253) is 2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine.
What is the SMILES notation for 2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine?
The canonical SMILES for 2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine is CN1C(=O)C2CCOCC2(N)N=C1N.Cc1nccnc1Oc1ccc(F)cc1.
What is the InChIKey of 2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine?
The InChIKey is ZBCYQNDAFMICHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O.C8H14N4O2/c1-8-11(14-7-6-13-8)15-10-4-2-9(12)3-5-10;1-12-6(13)5-2-3-14-4-8(5,10)11-7(12)9/h2-7H,1H3;5H,2-4,10H2,1H3,(H2,9,11).
What are the key properties of 2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine?
2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine has a molecular weight of 402.43 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine is sourced from PubChem (CID 145089253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).