3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid

C13H17N3O2 — CID 116975340

IUPAC3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Nc2ncc(C3CCC3)cn2)C1
InChIInChI=1S/C13H17N3O2/c17-12(18)9-4-11(5-9)16-13-14-6-10(7-15-13)8-2-1-3-8/h6-9,11H,1-5H2,(H,17,18)(H,14,15,16)
InChIKeyXDHHFXSPHXAIFI-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.02
Rot. Bonds4

About 3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid

3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid (PubChem CID 116975340) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid
PubChem CID116975340
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Nc2ncc(C3CCC3)cn2)C1
InChIInChI=1S/C13H17N3O2/c17-12(18)9-4-11(5-9)16-13-14-6-10(7-15-13)8-2-1-3-8/h6-9,11H,1-5H2,(H,17,18)(H,14,15,16)
InChIKeyXDHHFXSPHXAIFI-UHFFFAOYSA-N
XLogP2.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 104605911
3-[(5-methylpyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66030583
3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66031982
1-(5-cyclobutylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 116976080
2-[(5-cyclopentylpyrimidin-2-yl)amino]propanoic acid
CID 116975236
5-cyclohexyl-N-piperidin-3-ylpyrimidin-2-amine
CID 116974757
3-[(5-cyclohexylpyrimidin-2-yl)amino]butanoic acid
CID 116975261
2-[(5-cyclohexylpyrimidin-2-yl)amino]propanoic acid
CID 116975237
(1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylic acid
CID 826294
3-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid
CID 63044232
cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 95770562
1-cyclobutyl-2-methylpropan-1-one;N-(5-ethyl-1-methylpiperidin-3-yl)-5-(1-methylpiperidin-4-yl)pyrimidin-2-amine
CID 155740958

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid (CID 116975340) is 3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid is O=C(O)C1CC(Nc2ncc(C3CCC3)cn2)C1.
What is the InChIKey of 3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is XDHHFXSPHXAIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-12(18)9-4-11(5-9)16-13-14-6-10(7-15-13)8-2-1-3-8/h6-9,11H,1-5H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid?
3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclobutylpyrimidin-2-yl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116975340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).