6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid

C27H27N3O4 — CID 58016797

IUPAC6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
SMILESC=Cc1ccccc1-c1oc2ncnc(NCCCCCC(=O)O)c2c1-c1ccc(OC)cc1
InChIInChI=1S/C27H27N3O4/c1-3-18-9-6-7-10-21(18)25-23(19-12-14-20(33-2)15-13-19)24-26(29-17-30-27(24)34-25)28-16-8-4-5-11-22(31)32/h3,6-7,9-10,12-15,17H,1,4-5,8,11,16H2,2H3,(H,31,32)(H,28,29,30)
InChIKeyNTXZRCJVSMFPJV-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.27
Rot. Bonds11

About 6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid

6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (PubChem CID 58016797) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
PubChem CID58016797
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
SMILESC=Cc1ccccc1-c1oc2ncnc(NCCCCCC(=O)O)c2c1-c1ccc(OC)cc1
InChIInChI=1S/C27H27N3O4/c1-3-18-9-6-7-10-21(18)25-23(19-12-14-20(33-2)15-13-19)24-26(29-17-30-27(24)34-25)28-16-8-4-5-11-22(31)32/h3,6-7,9-10,12-15,17H,1,4-5,8,11,16H2,2H3,(H,31,32)(H,28,29,30)
InChIKeyNTXZRCJVSMFPJV-UHFFFAOYSA-N
XLogP6.27
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid?
The IUPAC name of 6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid (CID 58016797) is 6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is C=Cc1ccccc1-c1oc2ncnc(NCCCCCC(=O)O)c2c1-c1ccc(OC)cc1.
What is the InChIKey of 6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid?
The InChIKey is NTXZRCJVSMFPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-18-9-6-7-10-21(18)25-23(19-12-14-20(33-2)15-13-19)24-26(29-17-30-27(24)34-25)28-16-8-4-5-11-22(31)32/h3,6-7,9-10,12-15,17H,1,4-5,8,11,16H2,2H3,(H,31,32)(H,28,29,30).
What are the key properties of 6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid?
6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid has a molecular weight of 457.53 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(2-ethenylphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 58016797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).