5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C27H30N4O5 — CID 155045584

IUPAC5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESC=CCOc1ccc(Nc2cnc(OCCCCOc3cccc4c3CCN(C(=O)O)C4)nc2)cc1
InChIInChI=1S/C27H30N4O5/c1-2-14-34-23-10-8-21(9-11-23)30-22-17-28-26(29-18-22)36-16-4-3-15-35-25-7-5-6-20-19-31(27(32)33)13-12-24(20)25/h2,5-11,17-18,30H,1,3-4,12-16,19H2,(H,32,33)
InChIKeyDHJKLOSWZIJORS-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.06
Rot. Bonds12

About 5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 155045584) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID155045584
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESC=CCOc1ccc(Nc2cnc(OCCCCOc3cccc4c3CCN(C(=O)O)C4)nc2)cc1
InChIInChI=1S/C27H30N4O5/c1-2-14-34-23-10-8-21(9-11-23)30-22-17-28-26(29-18-22)36-16-4-3-15-35-25-7-5-6-20-19-31(27(32)33)13-12-24(20)25/h2,5-11,17-18,30H,1,3-4,12-16,19H2,(H,32,33)
InChIKeyDHJKLOSWZIJORS-UHFFFAOYSA-N
XLogP5.06
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 155045584) is 5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is C=CCOc1ccc(Nc2cnc(OCCCCOc3cccc4c3CCN(C(=O)O)C4)nc2)cc1.
What is the InChIKey of 5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is DHJKLOSWZIJORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-2-14-34-23-10-8-21(9-11-23)30-22-17-28-26(29-18-22)36-16-4-3-15-35-25-7-5-6-20-19-31(27(32)33)13-12-24(20)25/h2,5-11,17-18,30H,1,3-4,12-16,19H2,(H,32,33).
What are the key properties of 5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 490.56 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 155045584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).