3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C25H28N4O2 — CID 50840944

IUPAC3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(c3cc(-c4ccccc4C)ncn3)CC2)c1
InChIInChI=1S/C25H28N4O2/c1-19-6-3-4-9-22(19)23-17-24(27-18-26-23)28-12-14-29(15-13-28)25(30)11-10-20-7-5-8-21(16-20)31-2/h3-9,16-18H,10-15H2,1-2H3
InChIKeyFJJNHVHYSHAGRT-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.74
Rot. Bonds6

About 3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 50840944) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID50840944
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(c3cc(-c4ccccc4C)ncn3)CC2)c1
InChIInChI=1S/C25H28N4O2/c1-19-6-3-4-9-22(19)23-17-24(27-18-26-23)28-12-14-29(15-13-28)25(30)11-10-20-7-5-8-21(16-20)31-2/h3-9,16-18H,10-15H2,1-2H3
InChIKeyFJJNHVHYSHAGRT-UHFFFAOYSA-N
XLogP3.74
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121106918
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
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3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
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1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
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1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
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3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
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CID 110796689
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
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2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 50841077
3-(3-chloro-4-methylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 38601321
(2-fluorophenyl)-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840875
3-(3,5-dimethoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 50840944) is 3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is COc1cccc(CCC(=O)N2CCN(c3cc(-c4ccccc4C)ncn3)CC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is FJJNHVHYSHAGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-19-6-3-4-9-22(19)23-17-24(27-18-26-23)28-12-14-29(15-13-28)25(30)11-10-20-7-5-8-21(16-20)31-2/h3-9,16-18H,10-15H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 50840944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).