(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C25H28N4O4 — CID 46082012

IUPAC(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2ccnc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)n2)cc1
InChIInChI=1S/C25H28N4O4/c1-4-33-20-7-5-18(6-8-20)23-9-10-26-25(27-23)29-13-11-28(12-14-29)24(30)19-15-21(31-2)17-22(16-19)32-3/h5-10,15-17H,4,11-14H2,1-3H3
InChIKeyFZPWTCPWWJJSQG-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.52
Rot. Bonds7

About (3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46082012) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID46082012
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2ccnc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)n2)cc1
InChIInChI=1S/C25H28N4O4/c1-4-33-20-7-5-18(6-8-20)23-9-10-26-25(27-23)29-13-11-28(12-14-29)24(30)19-15-21(31-2)17-22(16-19)32-3/h5-10,15-17H,4,11-14H2,1-3H3
InChIKeyFZPWTCPWWJJSQG-UHFFFAOYSA-N
XLogP3.52
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate
CID 46081694
(4-ethoxyphenyl)-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70703575
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108545109
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904
[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081990
[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 90516875
(4-ethoxyphenyl)-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]methanone
CID 136558450
(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107033
ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate
CID 46081743
(6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081731
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092801

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46082012) is (3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CCOc1ccc(-c2ccnc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)n2)cc1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is FZPWTCPWWJJSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-4-33-20-7-5-18(6-8-20)23-9-10-26-25(27-23)29-13-11-28(12-14-29)24(30)19-15-21(31-2)17-22(16-19)32-3/h5-10,15-17H,4,11-14H2,1-3H3.
What are the key properties of (3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 448.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46082012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).