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

C12H18N6O2 — CID 103198767

IUPAC1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(NN)ncnc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C12H18N6O2/c1-20-9-10(17-13)15-6-16-11(9)18-4-2-3-7-8(18)5-14-12(7)19/h6-8H,2-5,13H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyDWYUTLSKKAAREP-UHFFFAOYSA-N
MW278.32 g/mol
LogP-0.51
Rot. Bonds3

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

1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103198767) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103198767
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(NN)ncnc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C12H18N6O2/c1-20-9-10(17-13)15-6-16-11(9)18-4-2-3-7-8(18)5-14-12(7)19/h6-8H,2-5,13H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyDWYUTLSKKAAREP-UHFFFAOYSA-N
XLogP-0.51
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103198767) is 1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is COc1c(NN)ncnc1N1CCCC2C(=O)NCC21.
What is the InChIKey of 1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DWYUTLSKKAAREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-20-9-10(17-13)15-6-16-11(9)18-4-2-3-7-8(18)5-14-12(7)19/h6-8H,2-5,13H2,1H3,(H,14,19)(H,15,16,17).
What are the key properties of 1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(6-hydrazinyl-5-methoxypyrimidin-4-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 -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103198767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).