1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone

C26H30N4O2 — CID 108736942

IUPAC1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
SMILESCc1nc(-c2ccccc2)cc(N2CCN(C(=O)COc3cccc(C(C)C)c3)CC2)n1
InChIInChI=1S/C26H30N4O2/c1-19(2)22-10-7-11-23(16-22)32-18-26(31)30-14-12-29(13-15-30)25-17-24(27-20(3)28-25)21-8-5-4-6-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3
InChIKeyLSGGPUXNGFLKSI-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.30
Rot. Bonds6

About 1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone

1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone (PubChem CID 108736942) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
PubChem CID108736942
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
SMILESCc1nc(-c2ccccc2)cc(N2CCN(C(=O)COc3cccc(C(C)C)c3)CC2)n1
InChIInChI=1S/C26H30N4O2/c1-19(2)22-10-7-11-23(16-22)32-18-26(31)30-14-12-29(13-15-30)25-17-24(27-20(3)28-25)21-8-5-4-6-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3
InChIKeyLSGGPUXNGFLKSI-UHFFFAOYSA-N
XLogP4.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108759858
2-methyl-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108736910
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 108729555
2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108759850
4-(4-tert-butylphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108759867
(4-ethoxyphenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759809
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 122340259
1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 108736956
2-(4-chlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759860
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121106826
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759826
2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202727

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone (CID 108736942) is 1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone is Cc1nc(-c2ccccc2)cc(N2CCN(C(=O)COc3cccc(C(C)C)c3)CC2)n1.
What is the InChIKey of 1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone?
The InChIKey is LSGGPUXNGFLKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-19(2)22-10-7-11-23(16-22)32-18-26(31)30-14-12-29(13-15-30)25-17-24(27-20(3)28-25)21-8-5-4-6-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3.
What are the key properties of 1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone?
1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone has a molecular weight of 430.55 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 108736942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).