[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone

C18H16BrClN4O2 — CID 46455033

IUPAC[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ncc(Br)cn3)CC2)oc2c(Cl)cccc12
InChIInChI=1S/C18H16BrClN4O2/c1-11-13-3-2-4-14(20)16(13)26-15(11)17(25)23-5-7-24(8-6-23)18-21-9-12(19)10-22-18/h2-4,9-10H,5-8H2,1H3
InChIKeyJBIRBCQJHDBUCE-UHFFFAOYSA-N
MW435.71 g/mol
LogP3.91
Rot. Bonds2

About [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone

[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 46455033) has the molecular formula C18H16BrClN4O2 and a molecular weight of 435.71 g/mol. Its IUPAC name is [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
PubChem CID46455033
Molecular FormulaC18H16BrClN4O2
Molecular Weight435.71 g/mol
Exact Mass434.01
IUPAC Name[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ncc(Br)cn3)CC2)oc2c(Cl)cccc12
InChIInChI=1S/C18H16BrClN4O2/c1-11-13-3-2-4-14(20)16(13)26-15(11)17(25)23-5-7-24(8-6-23)18-21-9-12(19)10-22-18/h2-4,9-10H,5-8H2,1H3
InChIKeyJBIRBCQJHDBUCE-UHFFFAOYSA-N
XLogP3.91
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51143726
azetidin-1-yl-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 17439317
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2097237
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 9440318
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537491
2-[4-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51185326
2-[4-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78800961
[(3R)-3-aminopyrrolidin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 119410350
(7-chloro-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110878437
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 17420074
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 16550736
(7-chloro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone
CID 124886393

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone (CID 46455033) is [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCN(c3ncc(Br)cn3)CC2)oc2c(Cl)cccc12.
What is the InChIKey of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is JBIRBCQJHDBUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O2/c1-11-13-3-2-4-14(20)16(13)26-15(11)17(25)23-5-7-24(8-6-23)18-21-9-12(19)10-22-18/h2-4,9-10H,5-8H2,1H3.
What are the key properties of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone?
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 435.71 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 46455033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).