[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone

C28H34N4O2 — CID 3646655

IUPAC[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H34N4O2/c1-4-5-19-34-25-13-11-24(12-14-25)28(33)32-17-15-31(16-18-32)27-26(21(2)29-22(3)30-27)20-23-9-7-6-8-10-23/h6-14H,4-5,15-20H2,1-3H3
InChIKeyFBOSSPFIMZZNEH-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.83
Rot. Bonds8

About [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone

[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone (PubChem CID 3646655) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
PubChem CID3646655
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H34N4O2/c1-4-5-19-34-25-13-11-24(12-14-25)28(33)32-17-15-31(16-18-32)27-26(21(2)29-22(3)30-27)20-23-9-7-6-8-10-23/h6-14H,4-5,15-20H2,1-3H3
InChIKeyFBOSSPFIMZZNEH-UHFFFAOYSA-N
XLogP4.83
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 5056987
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3318799
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1027279
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 4597379
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
(4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42775012
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 4200906
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone?
The IUPAC name of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone (CID 3646655) is [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone.
What is the SMILES notation for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone?
The canonical SMILES for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccccc3)CC2)cc1.
What is the InChIKey of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone?
The InChIKey is FBOSSPFIMZZNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-4-5-19-34-25-13-11-24(12-14-25)28(33)32-17-15-31(16-18-32)27-26(21(2)29-22(3)30-27)20-23-9-7-6-8-10-23/h6-14H,4-5,15-20H2,1-3H3.
What are the key properties of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone?
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone has a molecular weight of 458.61 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone is sourced from PubChem (CID 3646655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).