1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid

C13H18N2O2 — CID 116902739

IUPAC1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid
SMILESCC(C)(C)c1ccnc(C2(C(=O)O)CCC2)n1
InChIInChI=1S/C13H18N2O2/c1-12(2,3)9-5-8-14-10(15-9)13(11(16)17)6-4-7-13/h5,8H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyCDKPTBGRWLVEPX-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.28
Rot. Bonds2

About 1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid

1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid (PubChem CID 116902739) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid
PubChem CID116902739
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid
SMILESCC(C)(C)c1ccnc(C2(C(=O)O)CCC2)n1
InChIInChI=1S/C13H18N2O2/c1-12(2,3)9-5-8-14-10(15-9)13(11(16)17)6-4-7-13/h5,8H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyCDKPTBGRWLVEPX-UHFFFAOYSA-N
XLogP2.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid (CID 116902739) is 1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid is CC(C)(C)c1ccnc(C2(C(=O)O)CCC2)n1.
What is the InChIKey of 1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid?
The InChIKey is CDKPTBGRWLVEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-12(2,3)9-5-8-14-10(15-9)13(11(16)17)6-4-7-13/h5,8H,4,6-7H2,1-3H3,(H,16,17).
What are the key properties of 1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid?
1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116902739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).