(6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid

C25H28N2O5 — CID 68504013

IUPAC(6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
SMILESCCCC(=O)C=Cc1c(-c2ccccc2)oc2ncnc(O[C@H](C)CCCCC(=O)O)c12
InChIInChI=1S/C25H28N2O5/c1-3-9-19(28)14-15-20-22-24(31-17(2)10-7-8-13-21(29)30)26-16-27-25(22)32-23(20)18-11-5-4-6-12-18/h4-6,11-12,14-17H,3,7-10,13H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyRNEXHIRLSMRPBP-QGZVFWFLSA-N
MW436.51 g/mol
LogP5.68
Rot. Bonds12

About (6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid

(6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid (PubChem CID 68504013) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid.

Molecular Properties

Compound Name(6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
PubChem CID68504013
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
SMILESCCCC(=O)C=Cc1c(-c2ccccc2)oc2ncnc(O[C@H](C)CCCCC(=O)O)c12
InChIInChI=1S/C25H28N2O5/c1-3-9-19(28)14-15-20-22-24(31-17(2)10-7-8-13-21(29)30)26-16-27-25(22)32-23(20)18-11-5-4-6-12-18/h4-6,11-12,14-17H,3,7-10,13H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyRNEXHIRLSMRPBP-QGZVFWFLSA-N
XLogP5.68
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
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'}

Analyze (6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid with MolForge

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Related Compounds

(6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 68504007
(6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 59544065
tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate
CID 59544057
(6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid
CID 87349866
(6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 67307252
(6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 58016806
tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 25124064
sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 69076861
tert-butyl (6R)-6-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 58016900
4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid
CID 25096159
6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyhexanoic acid
CID 58016957
3-hydroxypropanoic acid;5-(4-methoxyphenyl)-6-phenyl-4-propoxyfuro[2,3-d]pyrimidine
CID 143503801

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The IUPAC name of (6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid (CID 68504013) is (6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid.
What is the SMILES notation for (6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The canonical SMILES for (6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid is CCCC(=O)C=Cc1c(-c2ccccc2)oc2ncnc(O[C@H](C)CCCCC(=O)O)c12.
What is the InChIKey of (6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The InChIKey is RNEXHIRLSMRPBP-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-3-9-19(28)14-15-20-22-24(31-17(2)10-7-8-13-21(29)30)26-16-27-25(22)32-23(20)18-11-5-4-6-12-18/h4-6,11-12,14-17H,3,7-10,13H2,1-2H3,(H,29,30)/t17-/m1/s1.
What are the key properties of (6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
(6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid has a molecular weight of 436.51 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid is sourced from PubChem (CID 68504013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).