(2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C23H22F2N4O2 — CID 42473509

IUPAC(2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Oc2cc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc(C)n2)cc1
InChIInChI=1S/C23H22F2N4O2/c1-15-6-8-17(9-7-15)31-21-14-20(26-16(2)27-21)28-10-12-29(13-11-28)23(30)22-18(24)4-3-5-19(22)25/h3-9,14H,10-13H2,1-2H3
InChIKeyOORNZHWCETVOGD-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.13
Rot. Bonds4

About (2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

(2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42473509) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42473509
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name(2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Oc2cc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc(C)n2)cc1
InChIInChI=1S/C23H22F2N4O2/c1-15-6-8-17(9-7-15)31-21-14-20(26-16(2)27-21)28-10-12-29(13-11-28)23(30)22-18(24)4-3-5-19(22)25/h3-9,14H,10-13H2,1-2H3
InChIKeyOORNZHWCETVOGD-UHFFFAOYSA-N
XLogP4.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 42473509) is (2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(Oc2cc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc(C)n2)cc1.
What is the InChIKey of (2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is OORNZHWCETVOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-15-6-8-17(9-7-15)31-21-14-20(26-16(2)27-21)28-10-12-29(13-11-28)23(30)22-18(24)4-3-5-19(22)25/h3-9,14H,10-13H2,1-2H3.
What are the key properties of (2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 424.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42473509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).