trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C16H22N2O2 — CID 18607471

IUPACtrans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1c1cnc(C2CCCCC2)nc1
InChIInChI=1S/C16H22N2O2/c1-16(2)12(13(16)15(19)20)11-8-17-14(18-9-11)10-6-4-3-5-7-10/h8-10,12-13H,3-7H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyVZNXXAXDULHDDP-OLZOCXBDSA-N
MW274.36 g/mol
LogP3.35
Rot. Bonds3

About trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 18607471) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID18607471
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametrans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1c1cnc(C2CCCCC2)nc1
InChIInChI=1S/C16H22N2O2/c1-16(2)12(13(16)15(19)20)11-8-17-14(18-9-11)10-6-4-3-5-7-10/h8-10,12-13H,3-7H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyVZNXXAXDULHDDP-OLZOCXBDSA-N
XLogP3.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 18607471) is trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@H]1c1cnc(C2CCCCC2)nc1.
What is the InChIKey of trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is VZNXXAXDULHDDP-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2)12(13(16)15(19)20)11-8-17-14(18-9-11)10-6-4-3-5-7-10/h8-10,12-13H,3-7H2,1-2H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(2-cyclohexylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 18607471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).