2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid

C22H21BrN4O3 — CID 11248380

IUPAC2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Br)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C22H21BrN4O3/c1-27(2)21-16(12-20(28)29)13-24-19(26-21)11-14-3-9-18(10-4-14)25-22(30)15-5-7-17(23)8-6-15/h3-10,13H,11-12H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyWDYCRZAIFVIUEV-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.78
Rot. Bonds7

About 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid

2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid (PubChem CID 11248380) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
PubChem CID11248380
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Br)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C22H21BrN4O3/c1-27(2)21-16(12-20(28)29)13-24-19(26-21)11-14-3-9-18(10-4-14)25-22(30)15-5-7-17(23)8-6-15/h3-10,13H,11-12H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyWDYCRZAIFVIUEV-UHFFFAOYSA-N
XLogP3.78
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid (CID 11248380) is 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Br)cc3)cc2)ncc1CC(=O)O.
What is the InChIKey of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
The InChIKey is WDYCRZAIFVIUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-27(2)21-16(12-20(28)29)13-24-19(26-21)11-14-3-9-18(10-4-14)25-22(30)15-5-7-17(23)8-6-15/h3-10,13H,11-12H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid has a molecular weight of 469.34 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(4-bromobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11248380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).