2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid

C20H21N5O2 — CID 71453681

IUPAC2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid
SMILESN#C/N=C(\N)c1cncc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)n1
InChIInChI=1S/C20H21N5O2/c21-12-24-20(22)18-11-23-10-17(25-18)16-7-5-15(6-8-16)14-3-1-13(2-4-14)9-19(26)27/h5-8,10-11,13-14H,1-4,9H2,(H2,22,24)(H,26,27)
InChIKeyVHVSFMOJDXBDKG-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.08
Rot. Bonds5

About 2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71453681) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71453681
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid
SMILESN#C/N=C(\N)c1cncc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)n1
InChIInChI=1S/C20H21N5O2/c21-12-24-20(22)18-11-23-10-17(25-18)16-7-5-15(6-8-16)14-3-1-13(2-4-14)9-19(26)27/h5-8,10-11,13-14H,1-4,9H2,(H2,22,24)(H,26,27)
InChIKeyVHVSFMOJDXBDKG-UHFFFAOYSA-N
XLogP3.08
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid (CID 71453681) is 2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid is N#C/N=C(\N)c1cncc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)n1.
What is the InChIKey of 2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is VHVSFMOJDXBDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-12-24-20(22)18-11-23-10-17(25-18)16-7-5-15(6-8-16)14-3-1-13(2-4-14)9-19(26)27/h5-8,10-11,13-14H,1-4,9H2,(H2,22,24)(H,26,27).
What are the key properties of 2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 363.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(N'-cyanocarbamimidoyl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71453681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).