[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone

C25H27BrN4O — CID 1027496

IUPAC[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)c1Cc1ccccc1
InChIInChI=1S/C25H27BrN4O/c1-3-23-22(16-19-8-5-4-6-9-19)24(28-18(2)27-23)29-12-14-30(15-13-29)25(31)20-10-7-11-21(26)17-20/h4-11,17H,3,12-16H2,1-2H3
InChIKeyUMKTWXUSHJAZST-UHFFFAOYSA-N
MW479.42 g/mol
LogP4.66
Rot. Bonds5

About [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone

[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone (PubChem CID 1027496) 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]-(3-bromophenyl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone
PubChem CID1027496
Molecular FormulaC25H27BrN4O
Molecular Weight479.42 g/mol
Exact Mass478.14
IUPAC Name[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)c1Cc1ccccc1
InChIInChI=1S/C25H27BrN4O/c1-3-23-22(16-19-8-5-4-6-9-19)24(28-18(2)27-23)29-12-14-30(15-13-29)25(31)20-10-7-11-21(26)17-20/h4-11,17H,3,12-16H2,1-2H3
InChIKeyUMKTWXUSHJAZST-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]-(4-bromophenyl)methanone
CID 1027502
[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-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
CID 4193737
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 42664861
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 1029933
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 42775057
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029700
N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 4199979

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone?
The IUPAC name of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone (CID 1027496) is [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone.
What is the SMILES notation for [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone?
The canonical SMILES for [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone is CCc1nc(C)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)c1Cc1ccccc1.
What is the InChIKey of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone?
The InChIKey is UMKTWXUSHJAZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O/c1-3-23-22(16-19-8-5-4-6-9-19)24(28-18(2)27-23)29-12-14-30(15-13-29)25(31)20-10-7-11-21(26)17-20/h4-11,17H,3,12-16H2,1-2H3.
What are the key properties of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone?
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-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]-(3-bromophenyl)methanone is sourced from PubChem (CID 1027496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).