(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C22H26N6O2 — CID 56699575

IUPAC(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1
InChIInChI=1S/C22H26N6O2/c1-2-3-14-30-19-6-4-18(5-7-19)22(29)27-12-10-26(11-13-27)20-15-21(25-16-24-20)28-9-8-23-17-28/h4-9,15-17H,2-3,10-14H2,1H3
InChIKeyXOBRTSYVADWPQM-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.80
Rot. Bonds7

About (4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 56699575) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID56699575
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1
InChIInChI=1S/C22H26N6O2/c1-2-3-14-30-19-6-4-18(5-7-19)22(29)27-12-10-26(11-13-27)20-15-21(25-16-24-20)28-9-8-23-17-28/h4-9,15-17H,2-3,10-14H2,1H3
InChIKeyXOBRTSYVADWPQM-UHFFFAOYSA-N
XLogP2.80
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.80
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

1-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 122338349
(4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121073791
[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122338798
(3,4-dimethylphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699139
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904
furan-3-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338270
2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338197
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone
CID 121073744
(4-butoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748457
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 70702690
(3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700148
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 56700366

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 56699575) is (4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is XOBRTSYVADWPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-2-3-14-30-19-6-4-18(5-7-19)22(29)27-12-10-26(11-13-27)20-15-21(25-16-24-20)28-9-8-23-17-28/h4-9,15-17H,2-3,10-14H2,1H3.
What are the key properties of (4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 406.49 g/mol, XLogP of 2.80, 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-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56699575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).