2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide

C20H19BrN4O — CID 108743598

IUPAC2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide
SMILESCc1cc(C)nc(Nc2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C20H19BrN4O/c1-13-11-14(2)23-20(22-13)25-18-9-7-17(8-10-18)24-19(26)12-15-3-5-16(21)6-4-15/h3-11H,12H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyJQERQJUXTYMBNH-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.78
Rot. Bonds5

About 2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide

2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide (PubChem CID 108743598) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide
PubChem CID108743598
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC Name2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide
SMILESCc1cc(C)nc(Nc2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C20H19BrN4O/c1-13-11-14(2)23-20(22-13)25-18-9-7-17(8-10-18)24-19(26)12-15-3-5-16(21)6-4-15/h3-11H,12H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyJQERQJUXTYMBNH-UHFFFAOYSA-N
XLogP4.78
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide (CID 108743598) is 2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide is Cc1cc(C)nc(Nc2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide?
The InChIKey is JQERQJUXTYMBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O/c1-13-11-14(2)23-20(22-13)25-18-9-7-17(8-10-18)24-19(26)12-15-3-5-16(21)6-4-15/h3-11H,12H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide?
2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide has a molecular weight of 411.30 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 108743598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).