(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C27H32N4O3 — CID 121106904

IUPAC(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3cc(-c4ccc(OCC)cc4)ncn3)CC2)cc1
InChIInChI=1S/C27H32N4O3/c1-3-5-18-34-24-12-8-22(9-13-24)27(32)31-16-14-30(15-17-31)26-19-25(28-20-29-26)21-6-10-23(11-7-21)33-4-2/h6-13,19-20H,3-5,14-18H2,1-2H3
InChIKeyHFQJJSAHDWLWSR-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.68
Rot. Bonds9

About (4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121106904) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121106904
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3cc(-c4ccc(OCC)cc4)ncn3)CC2)cc1
InChIInChI=1S/C27H32N4O3/c1-3-5-18-34-24-12-8-22(9-13-24)27(32)31-16-14-30(15-17-31)26-19-25(28-20-29-26)21-6-10-23(11-7-21)33-4-2/h6-13,19-20H,3-5,14-18H2,1-2H3
InChIKeyHFQJJSAHDWLWSR-UHFFFAOYSA-N
XLogP4.68
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107033
2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106975
(5-bromo-3-pyridinyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107027
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
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815
[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 90516875
(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699575
(5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107045
(4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121073791
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 121106890

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121106904) is (4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3cc(-c4ccc(OCC)cc4)ncn3)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is HFQJJSAHDWLWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-3-5-18-34-24-12-8-22(9-13-24)27(32)31-16-14-30(15-17-31)26-19-25(28-20-29-26)21-6-10-23(11-7-21)33-4-2/h6-13,19-20H,3-5,14-18H2,1-2H3.
What are the key properties of (4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 460.58 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121106904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).