4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid

C26H27N3O3 — CID 53373573

IUPAC4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)nc1
InChIInChI=1S/C26H27N3O3/c1-4-22-18(8-6-10-25(30)31)7-5-9-23(22)21-15-28-26(29-16-21)19-11-12-24(32-17(2)3)20(13-19)14-27/h5,7,9,11-13,15-17H,4,6,8,10H2,1-3H3,(H,30,31)
InChIKeyKGURPWIBPCCLDK-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.44
Rot. Bonds9

About 4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid

4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid (PubChem CID 53373573) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid
PubChem CID53373573
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)nc1
InChIInChI=1S/C26H27N3O3/c1-4-22-18(8-6-10-25(30)31)7-5-9-23(22)21-15-28-26(29-16-21)19-11-12-24(32-17(2)3)20(13-19)14-27/h5,7,9,11-13,15-17H,4,6,8,10H2,1-3H3,(H,30,31)
InChIKeyKGURPWIBPCCLDK-UHFFFAOYSA-N
XLogP5.44
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid?
The IUPAC name of 4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid (CID 53373573) is 4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid?
The canonical SMILES for 4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)nc1.
What is the InChIKey of 4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid?
The InChIKey is KGURPWIBPCCLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-4-22-18(8-6-10-25(30)31)7-5-9-23(22)21-15-28-26(29-16-21)19-11-12-24(32-17(2)3)20(13-19)14-27/h5,7,9,11-13,15-17H,4,6,8,10H2,1-3H3,(H,30,31).
What are the key properties of 4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid?
4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid has a molecular weight of 429.52 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoic acid is sourced from PubChem (CID 53373573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).