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

C22H20F2N4O2 — CID 83288748

IUPAC[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(Oc4ccc(F)c(F)c4)ncn3)CC2)cc1
InChIInChI=1S/C22H20F2N4O2/c1-15-2-4-16(5-3-15)22(29)28-10-8-27(9-11-28)20-13-21(26-14-25-20)30-17-6-7-18(23)19(24)12-17/h2-7,12-14H,8-11H2,1H3
InChIKeyLCPRZDCQBGIVAB-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.82
Rot. Bonds4

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

[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 83288748) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID83288748
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(Oc4ccc(F)c(F)c4)ncn3)CC2)cc1
InChIInChI=1S/C22H20F2N4O2/c1-15-2-4-16(5-3-15)22(29)28-10-8-27(9-11-28)20-13-21(26-14-25-20)30-17-6-7-18(23)19(24)12-17/h2-7,12-14H,8-11H2,1H3
InChIKeyLCPRZDCQBGIVAB-UHFFFAOYSA-N
XLogP3.82
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.82
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]-(4-methylphenyl)methanone?
The IUPAC name of [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 83288748) is [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3cc(Oc4ccc(F)c(F)c4)ncn3)CC2)cc1.
What is the InChIKey of [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is LCPRZDCQBGIVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-15-2-4-16(5-3-15)22(29)28-10-8-27(9-11-28)20-13-21(26-14-25-20)30-17-6-7-18(23)19(24)12-17/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 410.42 g/mol, XLogP of 3.82, 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]-(4-methylphenyl)methanone is sourced from PubChem (CID 83288748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).