1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one

C22H30N4O2 — CID 121106877

IUPAC1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)C(CC)CC)CC3)ncn2)cc1
InChIInChI=1S/C22H30N4O2/c1-4-17(5-2)22(27)26-13-11-25(12-14-26)21-15-20(23-16-24-21)18-7-9-19(10-8-18)28-6-3/h7-10,15-17H,4-6,11-14H2,1-3H3
InChIKeyYFAOZDQWVVIXSA-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.63
Rot. Bonds7

About 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one

1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 121106877) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID121106877
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)C(CC)CC)CC3)ncn2)cc1
InChIInChI=1S/C22H30N4O2/c1-4-17(5-2)22(27)26-13-11-25(12-14-26)21-15-20(23-16-24-21)18-7-9-19(10-8-18)28-6-3/h7-10,15-17H,4-6,11-14H2,1-3H3
InChIKeyYFAOZDQWVVIXSA-UHFFFAOYSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 90516855
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]-3-methylbutan-1-one
CID 121106890
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 121106961
(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107033
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 121106819
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
2-(4-ethoxyphenyl)-1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121107096
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121106918

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one (CID 121106877) is 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one is CCOc1ccc(-c2cc(N3CCN(C(=O)C(CC)CC)CC3)ncn2)cc1.
What is the InChIKey of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is YFAOZDQWVVIXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-4-17(5-2)22(27)26-13-11-25(12-14-26)21-15-20(23-16-24-21)18-7-9-19(10-8-18)28-6-3/h7-10,15-17H,4-6,11-14H2,1-3H3.
What are the key properties of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 382.51 g/mol, XLogP of 3.63, 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]-2-ethylbutan-1-one is sourced from PubChem (CID 121106877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).