2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide

C19H21BrN6O2 — CID 122289690

IUPAC2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NCCNc2cc(-n3nc(C)cc3C)ncn2)c1
InChIInChI=1S/C19H21BrN6O2/c1-12-8-13(2)26(25-12)18-10-17(23-11-24-18)21-6-7-22-19(27)15-9-14(28-3)4-5-16(15)20/h4-5,8-11H,6-7H2,1-3H3,(H,22,27)(H,21,23,24)
InChIKeyVTQIHVGQUOZFEE-UHFFFAOYSA-N
MW445.32 g/mol
LogP2.89
Rot. Bonds7

About 2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide

2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide (PubChem CID 122289690) has the molecular formula C19H21BrN6O2 and a molecular weight of 445.32 g/mol. Its IUPAC name is 2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide
PubChem CID122289690
Molecular FormulaC19H21BrN6O2
Molecular Weight445.32 g/mol
Exact Mass444.09
IUPAC Name2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NCCNc2cc(-n3nc(C)cc3C)ncn2)c1
InChIInChI=1S/C19H21BrN6O2/c1-12-8-13(2)26(25-12)18-10-17(23-11-24-18)21-6-7-22-19(27)15-9-14(28-3)4-5-16(15)20/h4-5,8-11H,6-7H2,1-3H3,(H,22,27)(H,21,23,24)
InChIKeyVTQIHVGQUOZFEE-UHFFFAOYSA-N
XLogP2.89
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 121072408
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121072405
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(4-fluorophenoxy)acetamide
CID 122289605
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-4-methoxybenzamide
CID 122289664
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-methoxyphenyl)acetamide
CID 122289648
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylacetamide
CID 56699991
6-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 155975164
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methylthiophene-2-carboxamide
CID 122289638
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-propylthiadiazole-5-carboxamide
CID 122289575
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-pyrrol-1-ylacetamide
CID 122289698
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea
CID 121072721
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide (CID 122289690) is 2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide is COc1ccc(Br)c(C(=O)NCCNc2cc(-n3nc(C)cc3C)ncn2)c1.
What is the InChIKey of 2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide?
The InChIKey is VTQIHVGQUOZFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O2/c1-12-8-13(2)26(25-12)18-10-17(23-11-24-18)21-6-7-22-19(27)15-9-14(28-3)4-5-16(15)20/h4-5,8-11H,6-7H2,1-3H3,(H,22,27)(H,21,23,24).
What are the key properties of 2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide?
2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide has a molecular weight of 445.32 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide is sourced from PubChem (CID 122289690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).