(2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H27BrN6O2 — CID 122343540

IUPAC(2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1
InChIInChI=1S/C21H27BrN6O2/c1-25-5-7-26(8-6-25)19-14-20(24-15-23-19)27-9-11-28(12-10-27)21(29)17-13-16(30-2)3-4-18(17)22/h3-4,13-15H,5-12H2,1-2H3
InChIKeyXOXXYCJVAFMWNT-UHFFFAOYSA-N
MW475.39 g/mol
LogP1.96
Rot. Bonds4

About (2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122343540) has the molecular formula C21H27BrN6O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122343540
Molecular FormulaC21H27BrN6O2
Molecular Weight475.39 g/mol
Exact Mass474.14
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1
InChIInChI=1S/C21H27BrN6O2/c1-25-5-7-26(8-6-25)19-14-20(24-15-23-19)27-9-11-28(12-10-27)21(29)17-13-16(30-2)3-4-18(17)22/h3-4,13-15H,5-12H2,1-2H3
InChIKeyXOXXYCJVAFMWNT-UHFFFAOYSA-N
XLogP1.96
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333358
4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
CID 61040729
(2-bromo-5-methoxyphenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122346940
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 66953172
6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 68741601
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
(4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343517
(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 54878519
(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55885511
(2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856193
[2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51701517

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122343540) is (2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is XOXXYCJVAFMWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN6O2/c1-25-5-7-26(8-6-25)19-14-20(24-15-23-19)27-9-11-28(12-10-27)21(29)17-13-16(30-2)3-4-18(17)22/h3-4,13-15H,5-12H2,1-2H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 475.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122343540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).