1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone

C24H26N4O2 — CID 83287924

IUPAC1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
SMILESCc1cccc(Oc2cc(N3CCN(C(=O)Cc4ccccc4)C(C)C3)ncn2)c1
InChIInChI=1S/C24H26N4O2/c1-18-7-6-10-21(13-18)30-23-15-22(25-17-26-23)27-11-12-28(19(2)16-27)24(29)14-20-8-4-3-5-9-20/h3-10,13,15,17,19H,11-12,14,16H2,1-2H3
InChIKeyGJKCCEOAVGREJE-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.86
Rot. Bonds5

About 1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone

1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 83287924) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID83287924
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
SMILESCc1cccc(Oc2cc(N3CCN(C(=O)Cc4ccccc4)C(C)C3)ncn2)c1
InChIInChI=1S/C24H26N4O2/c1-18-7-6-10-21(13-18)30-23-15-22(25-17-26-23)27-11-12-28(19(2)16-27)24(29)14-20-8-4-3-5-9-20/h3-10,13,15,17,19H,11-12,14,16H2,1-2H3
InChIKeyGJKCCEOAVGREJE-UHFFFAOYSA-N
XLogP3.86
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 83281254
1-[4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 42872707
1-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 83289350
cyclopentyl-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287920
1-[(2S)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93340818
1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 93295764
1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296566
1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296671
1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93297046
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 83281247
1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 93296532
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 83281235

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone (CID 83287924) is 1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone is Cc1cccc(Oc2cc(N3CCN(C(=O)Cc4ccccc4)C(C)C3)ncn2)c1.
What is the InChIKey of 1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is GJKCCEOAVGREJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-18-7-6-10-21(13-18)30-23-15-22(25-17-26-23)27-11-12-28(19(2)16-27)24(29)14-20-8-4-3-5-9-20/h3-10,13,15,17,19H,11-12,14,16H2,1-2H3.
What are the key properties of 1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 402.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 83287924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).