2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine

C22H15Br2Cl3F2N8O2 — CID 164953429

IUPAC2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine
SMILESClc1ncc(Br)c(Cl)n1.NC(=O)c1c(F)cccc1Nc1nc(Cl)ncc1Br.NC(=O)c1c(N)cccc1F
InChIInChI=1S/C11H7BrClFN4O.C7H7FN2O.C4HBrCl2N2/c12-5-4-16-11(13)18-10(5)17-7-3-1-2-6(14)8(7)9(15)19;8-4-2-1-3-5(9)6(4)7(10)11;5-2-1-8-4(7)9-3(2)6/h1-4H,(H2,15,19)(H,16,17,18);1-3H,9H2,(H2,10,11);1H
InChIKeyAVNAGTJQPGSBPO-UHFFFAOYSA-N
MW727.58 g/mol
LogP5.93
Rot. Bonds4

About 2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine

2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine (PubChem CID 164953429) has the molecular formula C22H15Br2Cl3F2N8O2 and a molecular weight of 727.58 g/mol. Its IUPAC name is 2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine.

Molecular Properties

Compound Name2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine
PubChem CID164953429
Molecular FormulaC22H15Br2Cl3F2N8O2
Molecular Weight727.58 g/mol
Exact Mass723.87
IUPAC Name2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine
SMILESClc1ncc(Br)c(Cl)n1.NC(=O)c1c(F)cccc1Nc1nc(Cl)ncc1Br.NC(=O)c1c(N)cccc1F
InChIInChI=1S/C11H7BrClFN4O.C7H7FN2O.C4HBrCl2N2/c12-5-4-16-11(13)18-10(5)17-7-3-1-2-6(14)8(7)9(15)19;8-4-2-1-3-5(9)6(4)7(10)11;5-2-1-8-4(7)9-3(2)6/h1-4H,(H2,15,19)(H,16,17,18);1-3H,9H2,(H2,10,11);1H
InChIKeyAVNAGTJQPGSBPO-UHFFFAOYSA-N
XLogP5.93
TPSA175.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.58
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride
CID 175533419
5-bromo-2-chloro-4-[3-fluoro-2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 162715788
5-bromo-N-(3-bromo-2-methylphenyl)-2-chloropyrimidin-4-amine
CID 107637005
3-N-(5-bromo-2-chloropyrimidin-4-yl)-4-fluorobenzene-1,3-diamine
CID 175582785
2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155706072
2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 164771835
2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 165416258
5-bromo-2-chloro-N-(2-chlorophenyl)pyrimidin-4-amine
CID 79075649
N-(3-bromo-2-methylphenyl)-2-chloro-5-fluoropyrimidin-4-amine
CID 107636939
5-bromo-2-chloro-N-(2,3-dimethylphenyl)pyrimidin-4-amine
CID 79075215
2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
CID 166118369
5-bromo-2-chloro-N-(2-methylphenyl)pyrimidin-4-amine
CID 24903530

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine?
The IUPAC name of 2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine (CID 164953429) is 2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine.
What is the SMILES notation for 2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine?
The canonical SMILES for 2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine is Clc1ncc(Br)c(Cl)n1.NC(=O)c1c(F)cccc1Nc1nc(Cl)ncc1Br.NC(=O)c1c(N)cccc1F.
What is the InChIKey of 2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine?
The InChIKey is AVNAGTJQPGSBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClFN4O.C7H7FN2O.C4HBrCl2N2/c12-5-4-16-11(13)18-10(5)17-7-3-1-2-6(14)8(7)9(15)19;8-4-2-1-3-5(9)6(4)7(10)11;5-2-1-8-4(7)9-3(2)6/h1-4H,(H2,15,19)(H,16,17,18);1-3H,9H2,(H2,10,11);1H.
What are the key properties of 2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine?
2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine has a molecular weight of 727.58 g/mol, XLogP of 5.93, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine is sourced from PubChem (CID 164953429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).