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

C25H28N2O4 — CID 67307252

IUPAC(6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
SMILESC[C@H](CCCCC(=O)O)Oc1ncnc2oc(-c3ccccc3)c(C3=CCCCC3)c12
InChIInChI=1S/C25H28N2O4/c1-17(10-8-9-15-20(28)29)30-24-22-21(18-11-4-2-5-12-18)23(19-13-6-3-7-14-19)31-25(22)27-16-26-24/h3,6-7,11,13-14,16-17H,2,4-5,8-10,12,15H2,1H3,(H,28,29)/t17-/m1/s1
InChIKeyGXBICPSIWNHYSB-QGZVFWFLSA-N
MW420.51 g/mol
LogP6.26
Rot. Bonds9

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

(6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid (PubChem CID 67307252) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid.

Molecular Properties

Compound Name(6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
PubChem CID67307252
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
SMILESC[C@H](CCCCC(=O)O)Oc1ncnc2oc(-c3ccccc3)c(C3=CCCCC3)c12
InChIInChI=1S/C25H28N2O4/c1-17(10-8-9-15-20(28)29)30-24-22-21(18-11-4-2-5-12-18)23(19-13-6-3-7-14-19)31-25(22)27-16-26-24/h3,6-7,11,13-14,16-17H,2,4-5,8-10,12,15H2,1H3,(H,28,29)/t17-/m1/s1
InChIKeyGXBICPSIWNHYSB-QGZVFWFLSA-N
XLogP6.26
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid
CID 87349866
sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 69076861
(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-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 25124064
(6R)-6-[6-(2-fluorophenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoic acid
CID 58016806
(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
6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyhexanoic acid
CID 58016957
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
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-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The IUPAC name of (6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid (CID 67307252) is (6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid.
What is the SMILES notation for (6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The canonical SMILES for (6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid is C[C@H](CCCCC(=O)O)Oc1ncnc2oc(-c3ccccc3)c(C3=CCCCC3)c12.
What is the InChIKey of (6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
The InChIKey is GXBICPSIWNHYSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17(10-8-9-15-20(28)29)30-24-22-21(18-11-4-2-5-12-18)23(19-13-6-3-7-14-19)31-25(22)27-16-26-24/h3,6-7,11,13-14,16-17H,2,4-5,8-10,12,15H2,1H3,(H,28,29)/t17-/m1/s1.
What are the key properties of (6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid?
(6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid has a molecular weight of 420.51 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[5-(cyclohexen-1-yl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoic acid is sourced from PubChem (CID 67307252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).