4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine

C17H20N6O2 — CID 11484581

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine
SMILESNc1nc(-c2ccc([N+](=O)[O-])cc2)cc(N2CC3CCCNC3C2)n1
InChIInChI=1S/C17H20N6O2/c18-17-20-14(11-3-5-13(6-4-11)23(24)25)8-16(21-17)22-9-12-2-1-7-19-15(12)10-22/h3-6,8,12,15,19H,1-2,7,9-10H2,(H2,18,20,21)
InChIKeyMHQAQJXFTAHVSY-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.82
Rot. Bonds3

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine (PubChem CID 11484581) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine
PubChem CID11484581
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine
SMILESNc1nc(-c2ccc([N+](=O)[O-])cc2)cc(N2CC3CCCNC3C2)n1
InChIInChI=1S/C17H20N6O2/c18-17-20-14(11-3-5-13(6-4-11)23(24)25)8-16(21-17)22-9-12-2-1-7-19-15(12)10-22/h3-6,8,12,15,19H,1-2,7,9-10H2,(H2,18,20,21)
InChIKeyMHQAQJXFTAHVSY-UHFFFAOYSA-N
XLogP1.82
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine (CID 11484581) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine is Nc1nc(-c2ccc([N+](=O)[O-])cc2)cc(N2CC3CCCNC3C2)n1.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine?
The InChIKey is MHQAQJXFTAHVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c18-17-20-14(11-3-5-13(6-4-11)23(24)25)8-16(21-17)22-9-12-2-1-7-19-15(12)10-22/h3-6,8,12,15,19H,1-2,7,9-10H2,(H2,18,20,21).
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine has a molecular weight of 340.39 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 11484581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).