[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone

C21H18F2N4O2 — CID 83290328

IUPAC[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2cc(Oc3ccc(F)c(F)c3)ncn2)CC1
InChIInChI=1S/C21H18F2N4O2/c22-17-7-6-16(12-18(17)23)29-20-13-19(24-14-25-20)26-8-10-27(11-9-26)21(28)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2
InChIKeyDFVIFZHSINJWHA-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.51
Rot. Bonds4

About [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone

[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 83290328) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
PubChem CID83290328
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2cc(Oc3ccc(F)c(F)c3)ncn2)CC1
InChIInChI=1S/C21H18F2N4O2/c22-17-7-6-16(12-18(17)23)29-20-13-19(24-14-25-20)26-8-10-27(11-9-26)21(28)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2
InChIKeyDFVIFZHSINJWHA-UHFFFAOYSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone (CID 83290328) is [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2cc(Oc3ccc(F)c(F)c3)ncn2)CC1.
What is the InChIKey of [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is DFVIFZHSINJWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c22-17-7-6-16(12-18(17)23)29-20-13-19(24-14-25-20)26-8-10-27(11-9-26)21(28)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2.
What are the key properties of [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 396.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 83290328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).