(2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H21BrN6O — CID 122350122

IUPAC(2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(Nc2ccccn2)cc(N2CCN(C(=O)c3ccccc3Br)CC2)n1
InChIInChI=1S/C21H21BrN6O/c1-15-24-19(26-18-8-4-5-9-23-18)14-20(25-15)27-10-12-28(13-11-27)21(29)16-6-2-3-7-17(16)22/h2-9,14H,10-13H2,1H3,(H,23,24,25,26)
InChIKeyVUVKMGUEMSUNKB-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.65
Rot. Bonds4

About (2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122350122) has the molecular formula C21H21BrN6O and a molecular weight of 453.34 g/mol. Its IUPAC name is (2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122350122
Molecular FormulaC21H21BrN6O
Molecular Weight453.34 g/mol
Exact Mass452.10
IUPAC Name(2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(Nc2ccccn2)cc(N2CCN(C(=O)c3ccccc3Br)CC2)n1
InChIInChI=1S/C21H21BrN6O/c1-15-24-19(26-18-8-4-5-9-23-18)14-20(25-15)27-10-12-28(13-11-27)21(29)16-6-2-3-7-17(16)22/h2-9,14H,10-13H2,1H3,(H,23,24,25,26)
InChIKeyVUVKMGUEMSUNKB-UHFFFAOYSA-N
XLogP3.65
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-bromophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350536
1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349769
2-cyclopentyl-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349902
(2-bromophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121064734
(2-bromophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631610
(2-bromophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 121073773
[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 122349768
1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122350017
(2-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493
(2-fluorophenyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348922
(E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350027
N-(4-methoxy-2-methylphenyl)-4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 71800266

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122350122) is (2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(Nc2ccccn2)cc(N2CCN(C(=O)c3ccccc3Br)CC2)n1.
What is the InChIKey of (2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is VUVKMGUEMSUNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O/c1-15-24-19(26-18-8-4-5-9-23-18)14-20(25-15)27-10-12-28(13-11-27)21(29)16-6-2-3-7-17(16)22/h2-9,14H,10-13H2,1H3,(H,23,24,25,26).
What are the key properties of (2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 453.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122350122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).