5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid

C22H28N2O3 — CID 157210001

IUPAC5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid
SMILESCC1CCC(Oc2cnc(-c3cccc(CCCCC(=O)O)c3)nc2)CC1
InChIInChI=1S/C22H28N2O3/c1-16-9-11-19(12-10-16)27-20-14-23-22(24-15-20)18-7-4-6-17(13-18)5-2-3-8-21(25)26/h4,6-7,13-16,19H,2-3,5,8-12H2,1H3,(H,25,26)
InChIKeyWVUKQRSMXWHRPR-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.90
Rot. Bonds8

About 5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid

5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid (PubChem CID 157210001) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid
PubChem CID157210001
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid
SMILESCC1CCC(Oc2cnc(-c3cccc(CCCCC(=O)O)c3)nc2)CC1
InChIInChI=1S/C22H28N2O3/c1-16-9-11-19(12-10-16)27-20-14-23-22(24-15-20)18-7-4-6-17(13-18)5-2-3-8-21(25)26/h4,6-7,13-16,19H,2-3,5,8-12H2,1H3,(H,25,26)
InChIKeyWVUKQRSMXWHRPR-UHFFFAOYSA-N
XLogP4.90
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid?
The IUPAC name of 5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid (CID 157210001) is 5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid?
The canonical SMILES for 5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid is CC1CCC(Oc2cnc(-c3cccc(CCCCC(=O)O)c3)nc2)CC1.
What is the InChIKey of 5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid?
The InChIKey is WVUKQRSMXWHRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16-9-11-19(12-10-16)27-20-14-23-22(24-15-20)18-7-4-6-17(13-18)5-2-3-8-21(25)26/h4,6-7,13-16,19H,2-3,5,8-12H2,1H3,(H,25,26).
What are the key properties of 5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid?
5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid has a molecular weight of 368.48 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid is sourced from PubChem (CID 157210001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).