2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide

C21H18BrClN6O4 — CID 15295814

IUPAC2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
SMILESCC(N)C(=O)Nc1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1
InChIInChI=1S/C21H18BrClN6O4/c1-11(24)18(30)28-16-5-3-2-4-14(16)19(31)29-20(32)27-13-6-7-17(15(23)8-13)33-21-25-9-12(22)10-26-21/h2-11H,24H2,1H3,(H,28,30)(H2,27,29,31,32)
InChIKeyIQQDDOYZLBYLIJ-UHFFFAOYSA-N
MW533.77 g/mol
LogP3.93
Rot. Bonds6

About 2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide

2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide (PubChem CID 15295814) has the molecular formula C21H18BrClN6O4 and a molecular weight of 533.77 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
PubChem CID15295814
Molecular FormulaC21H18BrClN6O4
Molecular Weight533.77 g/mol
Exact Mass532.03
IUPAC Name2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
SMILESCC(N)C(=O)Nc1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1
InChIInChI=1S/C21H18BrClN6O4/c1-11(24)18(30)28-16-5-3-2-4-14(16)19(31)29-20(32)27-13-6-7-17(15(23)8-13)33-21-25-9-12(22)10-26-21/h2-11H,24H2,1H3,(H,28,30)(H2,27,29,31,32)
InChIKeyIQQDDOYZLBYLIJ-UHFFFAOYSA-N
XLogP3.93
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.77
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide with MolForge

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Related Compounds

2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
CID 85237264
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide
CID 15721590
2-chloro-N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 70629375
1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea
CID 129194170
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide
CID 24834296
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide
CID 24834297
2-chloro-N-[(3-chloro-4-phenoxyphenyl)carbamoyl]benzamide
CID 13186092
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
2-chloro-N-[[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]-3-methylphenyl]carbamoyl]benzamide
CID 19072978
2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
CID 21141267
N-[(3,4-dichlorophenyl)carbamoyl]-2-methoxybenzamide
CID 19796862
N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-2-(diethylamino)benzamide
CID 19900376

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide?
The IUPAC name of 2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide (CID 15295814) is 2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide?
The canonical SMILES for 2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide is CC(N)C(=O)Nc1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1.
What is the InChIKey of 2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide?
The InChIKey is IQQDDOYZLBYLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN6O4/c1-11(24)18(30)28-16-5-3-2-4-14(16)19(31)29-20(32)27-13-6-7-17(15(23)8-13)33-21-25-9-12(22)10-26-21/h2-11H,24H2,1H3,(H,28,30)(H2,27,29,31,32).
What are the key properties of 2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide?
2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide has a molecular weight of 533.77 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide is sourced from PubChem (CID 15295814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).