(2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H27IN6O — CID 122341241

IUPAC(2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3ccccc3I)CC2)n1
InChIInChI=1S/C21H27IN6O/c1-16-23-19(26-9-7-25(2)8-10-26)15-20(24-16)27-11-13-28(14-12-27)21(29)17-5-3-4-6-18(17)22/h3-6,15H,7-14H2,1-2H3
InChIKeyAPEWGHUCCRJJAC-UHFFFAOYSA-N
MW506.39 g/mol
LogP2.10
Rot. Bonds3

About (2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122341241) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is (2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122341241
Molecular FormulaC21H27IN6O
Molecular Weight506.39 g/mol
Exact Mass506.13
IUPAC Name(2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3ccccc3I)CC2)n1
InChIInChI=1S/C21H27IN6O/c1-16-23-19(26-9-7-25(2)8-10-26)15-20(24-16)27-11-13-28(14-12-27)21(29)17-5-3-4-6-18(17)22/h3-6,15H,7-14H2,1-2H3
InChIKeyAPEWGHUCCRJJAC-UHFFFAOYSA-N
XLogP2.10
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122341087
(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702820
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 122340982
(2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755287
[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109366887
[2-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367040
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122341062
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 122341007
(2-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267906
[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone
CID 134279332
(2-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342183
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 122341014

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122341241) is (2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3ccccc3I)CC2)n1.
What is the InChIKey of (2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is APEWGHUCCRJJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27IN6O/c1-16-23-19(26-9-7-25(2)8-10-26)15-20(24-16)27-11-13-28(14-12-27)21(29)17-5-3-4-6-18(17)22/h3-6,15H,7-14H2,1-2H3.
What are the key properties of (2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 506.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122341241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).