3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile

C24H21N3O4 — CID 140544972

IUPAC3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC(C)OCCC#N)c23)cc1
InChIInChI=1S/C24H21N3O4/c1-16(29-14-6-13-25)30-23-21-20(17-9-11-19(28-2)12-10-17)22(18-7-4-3-5-8-18)31-24(21)27-15-26-23/h3-5,7-12,15-16H,6,14H2,1-2H3
InChIKeyGOYNVIUEGXHLQI-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.22
Rot. Bonds8

About 3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile

3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile (PubChem CID 140544972) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile.

Molecular Properties

Compound Name3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile
PubChem CID140544972
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC(C)OCCC#N)c23)cc1
InChIInChI=1S/C24H21N3O4/c1-16(29-14-6-13-25)30-23-21-20(17-9-11-19(28-2)12-10-17)22(18-7-4-3-5-8-18)31-24(21)27-15-26-23/h3-5,7-12,15-16H,6,14H2,1-2H3
InChIKeyGOYNVIUEGXHLQI-UHFFFAOYSA-N
XLogP5.22
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypentan-2-ol
CID 58016930
2-[4-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxybutan-2-yloxy]acetic acid
CID 69078820
sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 69076861
6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyhexanoic acid
CID 58016957
6-(4-methoxyphenyl)-5-(4-phenylphenyl)furo[2,3-d]pyrimidin-4-amine
CID 10271893
4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid
CID 25096159
5-(4-methoxyphenyl)-6-phenyl-4-(2H-tetrazol-5-ylmethoxy)furo[2,3-d]pyrimidine
CID 58016963
3-hydroxypropanoic acid;5-(4-methoxyphenyl)-6-phenyl-4-propoxyfuro[2,3-d]pyrimidine
CID 143503801
[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]methanol
CID 58016781
5-(4-methoxyphenyl)-6-phenyl-4-[5-(2H-tetrazol-5-yl)pentoxy]furo[2,3-d]pyrimidine
CID 58016975
3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine
CID 143503809
(2S)-2-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 59322556

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile?
The IUPAC name of 3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile (CID 140544972) is 3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile.
What is the SMILES notation for 3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile?
The canonical SMILES for 3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC(C)OCCC#N)c23)cc1.
What is the InChIKey of 3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile?
The InChIKey is GOYNVIUEGXHLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-16(29-14-6-13-25)30-23-21-20(17-9-11-19(28-2)12-10-17)22(18-7-4-3-5-8-18)31-24(21)27-15-26-23/h3-5,7-12,15-16H,6,14H2,1-2H3.
What are the key properties of 3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile?
3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile has a molecular weight of 415.45 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile is sourced from PubChem (CID 140544972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).