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

C24H26N4O2 — CID 50840897

IUPAC1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCc1cccc(-c2cc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)ncn2)c1
InChIInChI=1S/C24H26N4O2/c1-18-7-6-8-20(15-18)22-16-23(26-17-25-22)27-11-13-28(14-12-27)24(29)19(2)30-21-9-4-3-5-10-21/h3-10,15-17,19H,11-14H2,1-2H3
InChIKeyJBQSQAAVQTWGDR-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.57
Rot. Bonds5

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

1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one (PubChem CID 50840897) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
PubChem CID50840897
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCc1cccc(-c2cc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)ncn2)c1
InChIInChI=1S/C24H26N4O2/c1-18-7-6-8-20(15-18)22-16-23(26-17-25-22)27-11-13-28(14-12-27)24(29)19(2)30-21-9-4-3-5-10-21/h3-10,15-17,19H,11-14H2,1-2H3
InChIKeyJBQSQAAVQTWGDR-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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]-2-(3-methylphenoxy)propan-1-one
CID 121106961
2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516685
(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 70703532
1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 121107235
2-(2,4-dichlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516605
(2S)-2-(4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 7354583
2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108731933
1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 121059887
(3-chlorophenyl)-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840767
2-(4-chlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759860
2-(4-phenylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 17249391

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of 1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one (CID 50840897) is 1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for 1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one is Cc1cccc(-c2cc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)ncn2)c1.
What is the InChIKey of 1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is JBQSQAAVQTWGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-18-7-6-8-20(15-18)22-16-23(26-17-25-22)27-11-13-28(14-12-27)24(29)19(2)30-21-9-4-3-5-10-21/h3-10,15-17,19H,11-14H2,1-2H3.
What are the key properties of 1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 402.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 50840897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).