(4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C23H28N6O2 — CID 121073791

IUPAC(4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1
InChIInChI=1S/C23H28N6O2/c1-3-4-15-31-20-7-5-19(6-8-20)23(30)28-13-11-27(12-14-28)21-16-22(26-17-25-21)29-10-9-24-18(29)2/h5-10,16-17H,3-4,11-15H2,1-2H3
InChIKeyHJIQKDVDYDPHPT-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.11
Rot. Bonds7

About (4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121073791) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121073791
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1
InChIInChI=1S/C23H28N6O2/c1-3-4-15-31-20-7-5-19(6-8-20)23(30)28-13-11-27(12-14-28)21-16-22(26-17-25-21)29-10-9-24-18(29)2/h5-10,16-17H,3-4,11-15H2,1-2H3
InChIKeyHJIQKDVDYDPHPT-UHFFFAOYSA-N
XLogP3.11
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122338798
(4-ethylphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56699638
(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699575
(3,5-dimethoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702483
(4-butoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748457
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904
1,3-benzothiazol-6-yl-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122338709
2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122338730
[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenoxyphenyl)methanone
CID 122338711
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
CID 56699534
(4-butoxyphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034127
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122333341

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121073791) is (4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is HJIQKDVDYDPHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-3-4-15-31-20-7-5-19(6-8-20)23(30)28-13-11-27(12-14-28)21-16-22(26-17-25-21)29-10-9-24-18(29)2/h5-10,16-17H,3-4,11-15H2,1-2H3.
What are the key properties of (4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 420.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121073791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).