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

C25H26N2O6 — CID 59544065

IUPAC(6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
SMILESC=CCOC(=O)/C=C/c1c(-c2ccccc2)oc2ncnc(O[C@H](C)CCCCC(=O)O)c12
InChIInChI=1S/C25H26N2O6/c1-3-15-31-21(30)14-13-19-22-24(32-17(2)9-7-8-12-20(28)29)26-16-27-25(22)33-23(19)18-10-5-4-6-11-18/h3-6,10-11,13-14,16-17H,1,7-9,12,15H2,2H3,(H,28,29)/b14-13+/t17-/m1/s1
InChIKeyBFYOVYLQACHBFO-TUQDCPSNSA-N
MW450.49 g/mol
LogP5.04
Rot. Bonds12

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

(6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid (PubChem CID 59544065) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid.

Molecular Properties

Compound Name(6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
PubChem CID59544065
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name(6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
SMILESC=CCOC(=O)/C=C/c1c(-c2ccccc2)oc2ncnc(O[C@H](C)CCCCC(=O)O)c12
InChIInChI=1S/C25H26N2O6/c1-3-15-31-21(30)14-13-19-22-24(32-17(2)9-7-8-12-20(28)29)26-16-27-25(22)33-23(19)18-10-5-4-6-11-18/h3-6,10-11,13-14,16-17H,1,7-9,12,15H2,2H3,(H,28,29)/b14-13+/t17-/m1/s1
InChIKeyBFYOVYLQACHBFO-TUQDCPSNSA-N
XLogP5.04
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-[5-(3-oxohex-1-enyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 68504013
(6R)-6-[5-[3-(ethylamino)-3-oxoprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 68504007
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
sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 69076861
(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
tert-butyl (6R)-6-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 58016900
6-[[5-(5-methyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
CID 25124384
2-hept-6-en-2-yloxybenzamide
CID 126716745
3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid
CID 68571654

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The IUPAC name of (6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid (CID 59544065) is (6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid.
What is the SMILES notation for (6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The canonical SMILES for (6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid is C=CCOC(=O)/C=C/c1c(-c2ccccc2)oc2ncnc(O[C@H](C)CCCCC(=O)O)c12.
What is the InChIKey of (6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The InChIKey is BFYOVYLQACHBFO-TUQDCPSNSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-3-15-31-21(30)14-13-19-22-24(32-17(2)9-7-8-12-20(28)29)26-16-27-25(22)33-23(19)18-10-5-4-6-11-18/h3-6,10-11,13-14,16-17H,1,7-9,12,15H2,2H3,(H,28,29)/b14-13+/t17-/m1/s1.
What are the key properties of (6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
(6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid has a molecular weight of 450.49 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[5-[(E)-3-oxo-3-prop-2-enoxyprop-1-enyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid is sourced from PubChem (CID 59544065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).