N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C18H14BrN5O4 — CID 22538149

IUPACN-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14BrN5O4/c1-11(25)22-13-4-6-14(7-5-13)23-17-16(24(26)27)18(21-10-20-17)28-15-8-2-12(19)3-9-15/h2-10H,1H3,(H,22,25)(H,20,21,23)
InChIKeyQRJVTPDLTVMBKU-UHFFFAOYSA-N
MW444.25 g/mol
LogP4.64
Rot. Bonds6

About N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 22538149) has the molecular formula C18H14BrN5O4 and a molecular weight of 444.25 g/mol. Its IUPAC name is N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID22538149
Molecular FormulaC18H14BrN5O4
Molecular Weight444.25 g/mol
Exact Mass443.02
IUPAC NameN-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14BrN5O4/c1-11(25)22-13-4-6-14(7-5-13)23-17-16(24(26)27)18(21-10-20-17)28-15-8-2-12(19)3-9-15/h2-10H,1H3,(H,22,25)(H,20,21,23)
InChIKeyQRJVTPDLTVMBKU-UHFFFAOYSA-N
XLogP4.64
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22537597
4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537455
N-[4-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 23480000
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22533101
6-(4-bromophenoxy)-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525695
N-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533263

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 22538149) is N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is QRJVTPDLTVMBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O4/c1-11(25)22-13-4-6-14(7-5-13)23-17-16(24(26)27)18(21-10-20-17)28-15-8-2-12(19)3-9-15/h2-10H,1H3,(H,22,25)(H,20,21,23).
What are the key properties of N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 444.25 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 22538149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).