3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C20H21N3O2S — CID 118912955

IUPAC3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESC=C1NC(SCc2cccc(C(=O)O)c2)=NC(C2CCCCC2)=C1C#N
InChIInChI=1S/C20H21N3O2S/c1-13-17(11-21)18(15-7-3-2-4-8-15)23-20(22-13)26-12-14-6-5-9-16(10-14)19(24)25/h5-6,9-10,15H,1-4,7-8,12H2,(H,22,23)(H,24,25)
InChIKeyLYXCGPLOAFJUHI-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.45
Rot. Bonds4

About 3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 118912955) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID118912955
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESC=C1NC(SCc2cccc(C(=O)O)c2)=NC(C2CCCCC2)=C1C#N
InChIInChI=1S/C20H21N3O2S/c1-13-17(11-21)18(15-7-3-2-4-8-15)23-20(22-13)26-12-14-6-5-9-16(10-14)19(24)25/h5-6,9-10,15H,1-4,7-8,12H2,(H,22,23)(H,24,25)
InChIKeyLYXCGPLOAFJUHI-UHFFFAOYSA-N
XLogP4.45
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 118912955) is 3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is C=C1NC(SCc2cccc(C(=O)O)c2)=NC(C2CCCCC2)=C1C#N.
What is the InChIKey of 3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is LYXCGPLOAFJUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-17(11-21)18(15-7-3-2-4-8-15)23-20(22-13)26-12-14-6-5-9-16(10-14)19(24)25/h5-6,9-10,15H,1-4,7-8,12H2,(H,22,23)(H,24,25).
What are the key properties of 3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 367.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 118912955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).