2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine

C11H17N5 — CID 116795448

IUPAC2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine
SMILESNc1ccnc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C11H17N5/c12-10-1-4-13-11(15-10)14-9-7-16-5-2-8(9)3-6-16/h1,4,8-9H,2-3,5-7H2,(H3,12,13,14,15)
InChIKeyRUOZBFOLADCAGW-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.56
Rot. Bonds2

About 2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine

2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine (PubChem CID 116795448) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine
PubChem CID116795448
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC Name2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine
SMILESNc1ccnc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C11H17N5/c12-10-1-4-13-11(15-10)14-9-7-16-5-2-8(9)3-6-16/h1,4,8-9H,2-3,5-7H2,(H3,12,13,14,15)
InChIKeyRUOZBFOLADCAGW-UHFFFAOYSA-N
XLogP0.56
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine (CID 116795448) is 2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine is Nc1ccnc(NC2CN3CCC2CC3)n1.
What is the InChIKey of 2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine?
The InChIKey is RUOZBFOLADCAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5/c12-10-1-4-13-11(15-10)14-9-7-16-5-2-8(9)3-6-16/h1,4,8-9H,2-3,5-7H2,(H3,12,13,14,15).
What are the key properties of 2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine?
2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine has a molecular weight of 219.29 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 116795448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).