1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one

C25H28N4O2 — CID 121106918

IUPAC1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)CCc4ccccc4)CC3)ncn2)cc1
InChIInChI=1S/C25H28N4O2/c1-2-31-22-11-9-21(10-12-22)23-18-24(27-19-26-23)28-14-16-29(17-15-28)25(30)13-8-20-6-4-3-5-7-20/h3-7,9-12,18-19H,2,8,13-17H2,1H3
InChIKeyPYBKXVWLGUTOBJ-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.82
Rot. Bonds7

About 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one

1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 121106918) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID121106918
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)CCc4ccccc4)CC3)ncn2)cc1
InChIInChI=1S/C25H28N4O2/c1-2-31-22-11-9-21(10-12-22)23-18-24(27-19-26-23)28-14-16-29(17-15-28)25(30)13-8-20-6-4-3-5-7-20/h3-7,9-12,18-19H,2,8,13-17H2,1H3
InChIKeyPYBKXVWLGUTOBJ-UHFFFAOYSA-N
XLogP3.82
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.82
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-phenylethanone
CID 121106819
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121106826
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 121106890
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121106959
2-(4-ethoxyphenyl)-1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121107096
2-(4-bromophenyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106871
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one
CID 121106877
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 121106863

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one (CID 121106918) is 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one is CCOc1ccc(-c2cc(N3CCN(C(=O)CCc4ccccc4)CC3)ncn2)cc1.
What is the InChIKey of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is PYBKXVWLGUTOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-31-22-11-9-21(10-12-22)23-18-24(27-19-26-23)28-14-16-29(17-15-28)25(30)13-8-20-6-4-3-5-7-20/h3-7,9-12,18-19H,2,8,13-17H2,1H3.
What are the key properties of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 121106918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).