(E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid

C25H23N3O4 — CID 58016813

IUPAC(E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCCC/C=C/C(=O)O)c23)cc1
InChIInChI=1S/C25H23N3O4/c1-31-19-13-11-17(12-14-19)21-22-24(26-15-7-3-6-10-20(29)30)27-16-28-25(22)32-23(21)18-8-4-2-5-9-18/h2,4-6,8-14,16H,3,7,15H2,1H3,(H,29,30)(H,26,27,28)/b10-6+
InChIKeyDGLPKOZUCQKVKK-UXBLZVDNSA-N
MW429.48 g/mol
LogP5.40
Rot. Bonds9

About (E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid

(E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid (PubChem CID 58016813) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid
PubChem CID58016813
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name(E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCCC/C=C/C(=O)O)c23)cc1
InChIInChI=1S/C25H23N3O4/c1-31-19-13-11-17(12-14-19)21-22-24(26-15-7-3-6-10-20(29)30)27-16-28-25(22)32-23(21)18-8-4-2-5-9-18/h2,4-6,8-14,16H,3,7,15H2,1H3,(H,29,30)(H,26,27,28)/b10-6+
InChIKeyDGLPKOZUCQKVKK-UXBLZVDNSA-N
XLogP5.40
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid?
The IUPAC name of (E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid (CID 58016813) is (E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid.
What is the SMILES notation for (E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid?
The canonical SMILES for (E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCCC/C=C/C(=O)O)c23)cc1.
What is the InChIKey of (E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid?
The InChIKey is DGLPKOZUCQKVKK-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-31-19-13-11-17(12-14-19)21-22-24(26-15-7-3-6-10-20(29)30)27-16-28-25(22)32-23(21)18-8-4-2-5-9-18/h2,4-6,8-14,16H,3,7,15H2,1H3,(H,29,30)(H,26,27,28)/b10-6+.
What are the key properties of (E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid?
(E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid has a molecular weight of 429.48 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hex-2-enoic acid is sourced from PubChem (CID 58016813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).