(2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C20H21BrN6O — CID 121072260

IUPAC(2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccccc4Br)CC3)ncn2)n1
InChIInChI=1S/C20H21BrN6O/c1-14-11-15(2)27(24-14)19-12-18(22-13-23-19)25-7-9-26(10-8-25)20(28)16-5-3-4-6-17(16)21/h3-6,11-13H,7-10H2,1-2H3
InChIKeyIVRKFHDMQQHWBU-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.00
Rot. Bonds3

About (2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121072260) has the molecular formula C20H21BrN6O and a molecular weight of 441.33 g/mol. Its IUPAC name is (2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121072260
Molecular FormulaC20H21BrN6O
Molecular Weight441.33 g/mol
Exact Mass440.10
IUPAC Name(2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccccc4Br)CC3)ncn2)n1
InChIInChI=1S/C20H21BrN6O/c1-14-11-15(2)27(24-14)19-12-18(22-13-23-19)25-7-9-26(10-8-25)20(28)16-5-3-4-6-17(16)21/h3-6,11-13H,7-10H2,1-2H3
InChIKeyIVRKFHDMQQHWBU-UHFFFAOYSA-N
XLogP3.00
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 50946256
(2,4-dichlorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072238
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122337492
(5-chloro-2-methoxyphenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56700328
(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337430
[4-(dimethylamino)phenyl]-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337494
4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 30868217
3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 122337435
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 122337527
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086767
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 122339313
(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121072260) is (2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccccc4Br)CC3)ncn2)n1.
What is the InChIKey of (2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is IVRKFHDMQQHWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O/c1-14-11-15(2)27(24-14)19-12-18(22-13-23-19)25-7-9-26(10-8-25)20(28)16-5-3-4-6-17(16)21/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of (2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 441.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121072260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).