2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

C10H11N3O2 — CID 130820073

IUPAC2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESO=C(O)C1C2CC1N(c1ccncn1)C2
InChIInChI=1S/C10H11N3O2/c14-10(15)9-6-3-7(9)13(4-6)8-1-2-11-5-12-8/h1-2,5-7,9H,3-4H2,(H,14,15)
InChIKeyUUMBDJHRWYPEPZ-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.39
Rot. Bonds2

About 2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid (PubChem CID 130820073) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid.

Molecular Properties

Compound Name2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
PubChem CID130820073
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESO=C(O)C1C2CC1N(c1ccncn1)C2
InChIInChI=1S/C10H11N3O2/c14-10(15)9-6-3-7(9)13(4-6)8-1-2-11-5-12-8/h1-2,5-7,9H,3-4H2,(H,14,15)
InChIKeyUUMBDJHRWYPEPZ-UHFFFAOYSA-N
XLogP0.39
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(Pyrimidin-2-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
CID 122160556
2-(1-Pyrimidin-2-ylpyrrolidin-2-yl)acetic acid
CID 61370703
2-(1-Pyrimidin-4-ylpyrrolidin-2-yl)acetic acid
CID 61372854
cis-(1S,2R)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid
CID 137356340
2-Pyrimidin-2-ylcyclobutane-1-carboxylic acid
CID 137356496
trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid
CID 137356594
trans-(1R,2R)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid
CID 137356595
cis-(1R,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid
CID 145748135
2-(1-Pyrimidin-4-ylpiperidin-3-yl)acetic acid
CID 62689585
2-[1-(Pyrimidin-2-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 62698636
2-[1-(2-Methylpyrimidin-4-yl)pyrrolidin-2-yl]acetic acid
CID 62785100
1-(Pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 63031673

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The IUPAC name of 2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid (CID 130820073) is 2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid.
What is the SMILES notation for 2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The canonical SMILES for 2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid is O=C(O)C1C2CC1N(c1ccncn1)C2.
What is the InChIKey of 2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The InChIKey is UUMBDJHRWYPEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c14-10(15)9-6-3-7(9)13(4-6)8-1-2-11-5-12-8/h1-2,5-7,9H,3-4H2,(H,14,15).
What are the key properties of 2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid has a molecular weight of 205.22 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-4-yl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid is sourced from PubChem (CID 130820073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).