1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C12H18N6O2 — CID 103198673

IUPAC1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1nc(N)nc(N2CCCC3C(=O)NCC32)n1
InChIInChI=1S/C12H18N6O2/c1-2-20-12-16-10(13)15-11(17-12)18-5-3-4-7-8(18)6-14-9(7)19/h7-8H,2-6H2,1H3,(H,14,19)(H2,13,15,16,17)
InChIKeyIWIPJDRHVLNFJP-UHFFFAOYSA-N
MW278.32 g/mol
LogP-0.43
Rot. Bonds3

About 1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103198673) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103198673
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1nc(N)nc(N2CCCC3C(=O)NCC32)n1
InChIInChI=1S/C12H18N6O2/c1-2-20-12-16-10(13)15-11(17-12)18-5-3-4-7-8(18)6-14-9(7)19/h7-8H,2-6H2,1H3,(H,14,19)(H2,13,15,16,17)
InChIKeyIWIPJDRHVLNFJP-UHFFFAOYSA-N
XLogP-0.43
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103198673) is 1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CCOc1nc(N)nc(N2CCCC3C(=O)NCC32)n1.
What is the InChIKey of 1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is IWIPJDRHVLNFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-2-20-12-16-10(13)15-11(17-12)18-5-3-4-7-8(18)6-14-9(7)19/h7-8H,2-6H2,1H3,(H,14,19)(H2,13,15,16,17).
What are the key properties of 1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 278.32 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103198673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).