1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone

C28H28N4O3 — CID 121106826

IUPAC1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ncn2)cc1
InChIInChI=1S/C28H28N4O3/c1-2-34-24-10-8-22(9-11-24)26-18-27(30-20-29-26)31-13-15-32(16-14-31)28(33)19-35-25-12-7-21-5-3-4-6-23(21)17-25/h3-12,17-18,20H,2,13-16,19H2,1H3
InChIKeyOJINCGUAQXZEQN-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.42
Rot. Bonds7

About 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone

1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone (PubChem CID 121106826) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone.

Molecular Properties

Compound Name1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
PubChem CID121106826
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ncn2)cc1
InChIInChI=1S/C28H28N4O3/c1-2-34-24-10-8-22(9-11-24)26-18-27(30-20-29-26)31-13-15-32(16-14-31)28(33)19-35-25-12-7-21-5-3-4-6-23(21)17-25/h3-12,17-18,20H,2,13-16,19H2,1H3
InChIKeyOJINCGUAQXZEQN-UHFFFAOYSA-N
XLogP4.42
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone with MolForge

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Related Compounds

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-(2-methylphenoxy)ethanone
CID 121106959
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 121106819
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121106918
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 121106890
2-(2-methoxyphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516931
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]-2-ethylbutan-1-one
CID 121106877
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815
2-(4-bromophenyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106871
2-(4-ethoxyphenyl)-1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121107096

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone?
The IUPAC name of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone (CID 121106826) is 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone.
What is the SMILES notation for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone?
The canonical SMILES for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone is CCOc1ccc(-c2cc(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ncn2)cc1.
What is the InChIKey of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone?
The InChIKey is OJINCGUAQXZEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-2-34-24-10-8-22(9-11-24)26-18-27(30-20-29-26)31-13-15-32(16-14-31)28(33)19-35-25-12-7-21-5-3-4-6-23(21)17-25/h3-12,17-18,20H,2,13-16,19H2,1H3.
What are the key properties of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone?
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone has a molecular weight of 468.56 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone is sourced from PubChem (CID 121106826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).