1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C11H16N4 — CID 103198177

IUPAC1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cc(N2CCCC3CNCC32)ncn1
InChIInChI=1S/C11H16N4/c1-2-9-6-13-7-10(9)15(5-1)11-3-4-12-8-14-11/h3-4,8-10,13H,1-2,5-7H2
InChIKeyNMHVQSUCDPHYJO-UHFFFAOYSA-N
MW204.28 g/mol
LogP0.66
Rot. Bonds1

About 1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 103198177) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is 1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID103198177
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC Name1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cc(N2CCCC3CNCC32)ncn1
InChIInChI=1S/C11H16N4/c1-2-9-6-13-7-10(9)15(5-1)11-3-4-12-8-14-11/h3-4,8-10,13H,1-2,5-7H2
InChIKeyNMHVQSUCDPHYJO-UHFFFAOYSA-N
XLogP0.66
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 103198177) is 1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is c1cc(N2CCCC3CNCC32)ncn1.
What is the InChIKey of 1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is NMHVQSUCDPHYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4/c1-2-9-6-13-7-10(9)15(5-1)11-3-4-12-8-14-11/h3-4,8-10,13H,1-2,5-7H2.
What are the key properties of 1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 204.28 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 103198177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).