5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine

C21H13F3N2O — CID 54342193

IUPAC5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine
SMILESFc1ccc(C(F)c2cncnc2)c(F)c1-c1ccc(-c2ccccc2)o1
InChIInChI=1S/C21H13F3N2O/c22-16-7-6-15(20(23)14-10-25-12-26-11-14)21(24)19(16)18-9-8-17(27-18)13-4-2-1-3-5-13/h1-12,20H
InChIKeyTZTIMQJSNMQOMS-UHFFFAOYSA-N
MW366.34 g/mol
LogP5.74
Rot. Bonds4

About 5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine

5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine (PubChem CID 54342193) has the molecular formula C21H13F3N2O and a molecular weight of 366.34 g/mol. Its IUPAC name is 5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine.

Molecular Properties

Compound Name5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine
PubChem CID54342193
Molecular FormulaC21H13F3N2O
Molecular Weight366.34 g/mol
Exact Mass366.10
IUPAC Name5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine
SMILESFc1ccc(C(F)c2cncnc2)c(F)c1-c1ccc(-c2ccccc2)o1
InChIInChI=1S/C21H13F3N2O/c22-16-7-6-15(20(23)14-10-25-12-26-11-14)21(24)19(16)18-9-8-17(27-18)13-4-2-1-3-5-13/h1-12,20H
InChIKeyTZTIMQJSNMQOMS-UHFFFAOYSA-N
XLogP5.74
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Dibenzofuran-4-ylmethyl-piperazin-1-yl)-pyrimidine
CID 44304600
Phenyl-(4-pyrimidin-2-yloxyphenyl)methanone
CID 2539963
4-({[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}methyl)benzoic acid
CID 90319637
US10308615, Example 41
CID 124112180
US10308615, Example 37
CID 124112196
US10308615, Example 58
CID 134539219
5-(1-Benzofuran-2-yl)pyrimidine-2,4-diamine
CID 44530976
US10308615, Example 46
CID 134539254
[3-[(2,4-Diaminopyrimidin-5-yl)methyl]phenyl] benzoate
CID 44337557
5-(1-Benzofuran-2-yl)pyrimidine
CID 10631732
5-(2-Benzofuranyl)-2-pyrimidinamine
CID 50972411
US10308615, Example 157
CID 134539232

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine?
The IUPAC name of 5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine (CID 54342193) is 5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine.
What is the SMILES notation for 5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine?
The canonical SMILES for 5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine is Fc1ccc(C(F)c2cncnc2)c(F)c1-c1ccc(-c2ccccc2)o1.
What is the InChIKey of 5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine?
The InChIKey is TZTIMQJSNMQOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O/c22-16-7-6-15(20(23)14-10-25-12-26-11-14)21(24)19(16)18-9-8-17(27-18)13-4-2-1-3-5-13/h1-12,20H.
What are the key properties of 5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine?
5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine has a molecular weight of 366.34 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine is sourced from PubChem (CID 54342193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).