[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone

C25H27BrN4O — CID 1027502

IUPAC[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C25H27BrN4O/c1-3-23-22(17-19-7-5-4-6-8-19)24(28-18(2)27-23)29-13-15-30(16-14-29)25(31)20-9-11-21(26)12-10-20/h4-12H,3,13-17H2,1-2H3
InChIKeyXEVFKBJXOPWDOE-UHFFFAOYSA-N
MW479.42 g/mol
LogP4.66
Rot. Bonds5

About [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone

[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone (PubChem CID 1027502) has the molecular formula C25H27BrN4O and a molecular weight of 479.42 g/mol. Its IUPAC name is [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
PubChem CID1027502
Molecular FormulaC25H27BrN4O
Molecular Weight479.42 g/mol
Exact Mass478.14
IUPAC Name[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C25H27BrN4O/c1-3-23-22(17-19-7-5-4-6-8-19)24(28-18(2)27-23)29-13-15-30(16-14-29)25(31)20-9-11-21(26)12-10-20/h4-12H,3,13-17H2,1-2H3
InChIKeyXEVFKBJXOPWDOE-UHFFFAOYSA-N
XLogP4.66
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone
CID 1027496
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4564256
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 5101787
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 42664861
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 42775057
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
CID 4193737
1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane
CID 1027901
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029700

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone?
The IUPAC name of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone (CID 1027502) is [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone is CCc1nc(C)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c1Cc1ccccc1.
What is the InChIKey of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone?
The InChIKey is XEVFKBJXOPWDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O/c1-3-23-22(17-19-7-5-4-6-8-19)24(28-18(2)27-23)29-13-15-30(16-14-29)25(31)20-9-11-21(26)12-10-20/h4-12H,3,13-17H2,1-2H3.
What are the key properties of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone?
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone has a molecular weight of 479.42 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 1027502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).