4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine

C21H19F3N4O — CID 91633836

IUPAC4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(CN2CCN(c3cc(Oc4ccc(F)cc4F)ncn3)CC2)cc1
InChIInChI=1S/C21H19F3N4O/c22-16-3-1-15(2-4-16)13-27-7-9-28(10-8-27)20-12-21(26-14-25-20)29-19-6-5-17(23)11-18(19)24/h1-6,11-12,14H,7-10,13H2
InChIKeyMNQVVJNDSKDGEB-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.01
Rot. Bonds5

About 4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine

4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 91633836) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID91633836
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(CN2CCN(c3cc(Oc4ccc(F)cc4F)ncn3)CC2)cc1
InChIInChI=1S/C21H19F3N4O/c22-16-3-1-15(2-4-16)13-27-7-9-28(10-8-27)20-12-21(26-14-25-20)29-19-6-5-17(23)11-18(19)24/h1-6,11-12,14H,7-10,13H2
InChIKeyMNQVVJNDSKDGEB-UHFFFAOYSA-N
XLogP4.01
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine (CID 91633836) is 4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine is Fc1ccc(CN2CCN(c3cc(Oc4ccc(F)cc4F)ncn3)CC2)cc1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is MNQVVJNDSKDGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-16-3-1-15(2-4-16)13-27-7-9-28(10-8-27)20-12-21(26-14-25-20)29-19-6-5-17(23)11-18(19)24/h1-6,11-12,14H,7-10,13H2.
What are the key properties of 4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine?
4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 400.40 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 91633836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).