5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine

C21H15F5N2O2 — CID 11991501

IUPAC5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine
SMILESF/C(=C(/F)C(F)(F)F)c1cnc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C21H15F5N2O2/c22-17(18(23)21(24,25)26)16-11-27-20(30-13-15-9-5-2-6-10-15)28-19(16)29-12-14-7-3-1-4-8-14/h1-11H,12-13H2/b18-17+
InChIKeyHLBKOOFWSAPBAN-ISLYRVAYSA-N
MW422.35 g/mol
LogP5.80
Rot. Bonds7

About 5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine

5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine (PubChem CID 11991501) has the molecular formula C21H15F5N2O2 and a molecular weight of 422.35 g/mol. Its IUPAC name is 5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine.

Molecular Properties

Compound Name5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine
PubChem CID11991501
Molecular FormulaC21H15F5N2O2
Molecular Weight422.35 g/mol
Exact Mass422.11
IUPAC Name5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine
SMILESF/C(=C(/F)C(F)(F)F)c1cnc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C21H15F5N2O2/c22-17(18(23)21(24,25)26)16-11-27-20(30-13-15-9-5-2-6-10-15)28-19(16)29-12-14-7-3-1-4-8-14/h1-11H,12-13H2/b18-17+
InChIKeyHLBKOOFWSAPBAN-ISLYRVAYSA-N
XLogP5.80
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Bis(benzyloxy)-5-bromopyrimidine
CID 256039
1-[4,6-Bis(phenylmethoxy)pyrimidin-5-yl]ethanol
CID 2865233
2,4-Diphenoxypyrimidine
CID 3008436
2,4-Bis(benzyloxy)pyrimidine-5-boronic acid
CID 2735514
2,4-Bis(benzyloxy)pyrimidine
CID 10447380
4,6-Bis(benzyloxy)pyrimidine
CID 42553068
Pyrimidine deriv. 13c
CID 5329593
1-[2,4-Bis(phenylmethoxy)pyrimidin-5-yl]propan-1-ol
CID 295556
1-[2,4-Bis(benzyloxy)pyrimidin-5-yl]-2-methylpropan-1-ol
CID 289975
2,4-Bis(4-methylphenoxy)pyrimidine
CID 3008437
5-Methyl-2,4-bis(4-methylphenoxy)pyrimidine
CID 3008443
2,4-Bis(4-methoxyphenoxy)-5-methyl-pyrimidine
CID 3008444

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine?
The IUPAC name of 5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine (CID 11991501) is 5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine.
What is the SMILES notation for 5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine?
The canonical SMILES for 5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine is F/C(=C(/F)C(F)(F)F)c1cnc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of 5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine?
The InChIKey is HLBKOOFWSAPBAN-ISLYRVAYSA-N. The full InChI is InChI=1S/C21H15F5N2O2/c22-17(18(23)21(24,25)26)16-11-27-20(30-13-15-9-5-2-6-10-15)28-19(16)29-12-14-7-3-1-4-8-14/h1-11H,12-13H2/b18-17+.
What are the key properties of 5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine?
5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine has a molecular weight of 422.35 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]-2,4-bis(phenylmethoxy)pyrimidine is sourced from PubChem (CID 11991501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).