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

C21H28N4O2 — CID 121106890

IUPAC1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)CC(C)C)CC3)ncn2)cc1
InChIInChI=1S/C21H28N4O2/c1-4-27-18-7-5-17(6-8-18)19-14-20(23-15-22-19)24-9-11-25(12-10-24)21(26)13-16(2)3/h5-8,14-16H,4,9-13H2,1-3H3
InChIKeyNBPJHXFDOSBMPP-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.24
Rot. Bonds6

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

1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 121106890) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID121106890
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)CC(C)C)CC3)ncn2)cc1
InChIInChI=1S/C21H28N4O2/c1-4-27-18-7-5-17(6-8-18)19-14-20(23-15-22-19)24-9-11-25(12-10-24)21(26)13-16(2)3/h5-8,14-16H,4,9-13H2,1-3H3
InChIKeyNBPJHXFDOSBMPP-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-ethylbutan-1-one
CID 121106877
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 121106819
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]-3-phenylpropan-1-one
CID 121106918
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]-2-naphthalen-2-yloxyethanone
CID 121106826
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-(2-methylphenoxy)ethanone
CID 121106959
3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one
CID 121107071
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (CID 121106890) is 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one is CCOc1ccc(-c2cc(N3CCN(C(=O)CC(C)C)CC3)ncn2)cc1.
What is the InChIKey of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is NBPJHXFDOSBMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-27-18-7-5-17(6-8-18)19-14-20(23-15-22-19)24-9-11-25(12-10-24)21(26)13-16(2)3/h5-8,14-16H,4,9-13H2,1-3H3.
What are the key properties of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.24, 6 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-methylbutan-1-one is sourced from PubChem (CID 121106890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).