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

C18H19BrN6O — CID 121072408

IUPAC4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)c3ccc(Br)cc3)ncn2)n1
InChIInChI=1S/C18H19BrN6O/c1-12-9-13(2)25(24-12)17-10-16(22-11-23-17)20-7-8-21-18(26)14-3-5-15(19)6-4-14/h3-6,9-11H,7-8H2,1-2H3,(H,21,26)(H,20,22,23)
InChIKeyVVNBERDBLVKFHA-UHFFFAOYSA-N
MW415.30 g/mol
LogP2.88
Rot. Bonds6

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

4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 121072408) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID121072408
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC Name4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)c3ccc(Br)cc3)ncn2)n1
InChIInChI=1S/C18H19BrN6O/c1-12-9-13(2)25(24-12)17-10-16(22-11-23-17)20-7-8-21-18(26)14-3-5-15(19)6-4-14/h3-6,9-11H,7-8H2,1-2H3,(H,21,26)(H,20,22,23)
InChIKeyVVNBERDBLVKFHA-UHFFFAOYSA-N
XLogP2.88
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]-3-fluoro-4-methoxybenzamide
CID 122289664
2-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-methoxybenzamide
CID 122289690
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylacetamide
CID 56699991
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121072647
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]-2-(2-methoxyphenyl)acetamide
CID 122289648
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-pyrrol-1-ylacetamide
CID 122289698
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-ethylbenzamide
CID 121072362
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]-4-propylthiadiazole-5-carboxamide
CID 122289575
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 122289697

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (CID 121072408) is 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is Cc1cc(C)n(-c2cc(NCCNC(=O)c3ccc(Br)cc3)ncn2)n1.
What is the InChIKey of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is VVNBERDBLVKFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O/c1-12-9-13(2)25(24-12)17-10-16(22-11-23-17)20-7-8-21-18(26)14-3-5-15(19)6-4-14/h3-6,9-11H,7-8H2,1-2H3,(H,21,26)(H,20,22,23).
What are the key properties of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 415.30 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 121072408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).