N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide

C18H12BrClN4O4 — CID 10322174

IUPACN-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1Oc1ncc(Br)cn1
InChIInChI=1S/C18H12BrClN4O4/c1-10-6-12(2-5-16(10)28-18-21-8-11(19)9-22-18)23-17(25)14-7-13(24(26)27)3-4-15(14)20/h2-9H,1H3,(H,23,25)
InChIKeyDKGFURWWBZHREJ-UHFFFAOYSA-N
MW463.68 g/mol
LogP5.15
Rot. Bonds5

About N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide

N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide (PubChem CID 10322174) has the molecular formula C18H12BrClN4O4 and a molecular weight of 463.68 g/mol. Its IUPAC name is N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide
PubChem CID10322174
Molecular FormulaC18H12BrClN4O4
Molecular Weight463.68 g/mol
Exact Mass461.97
IUPAC NameN-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1Oc1ncc(Br)cn1
InChIInChI=1S/C18H12BrClN4O4/c1-10-6-12(2-5-16(10)28-18-21-8-11(19)9-22-18)23-17(25)14-7-13(24(26)27)3-4-15(14)20/h2-9H,1H3,(H,23,25)
InChIKeyDKGFURWWBZHREJ-UHFFFAOYSA-N
XLogP5.15
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.68
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-N-(3-methyl-4-pyridin-3-yloxyphenyl)-4-nitrobenzamide
CID 60581315
2-chloro-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 78955439
2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide
CID 58737129
2-chloro-N-(6-fluoro-3-pyridinyl)-5-nitrobenzamide
CID 103793429
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide
CID 15721590
N-(3-chloro-4-hydroxyphenyl)-2-methyl-5-nitrobenzamide
CID 63936506
2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate
CID 7386526
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-5-nitrobenzamide
CID 9106447
2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
CID 62812667
N-(5-bromo-2-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 62908559

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide (CID 10322174) is N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide is Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1Oc1ncc(Br)cn1.
What is the InChIKey of N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide?
The InChIKey is DKGFURWWBZHREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN4O4/c1-10-6-12(2-5-16(10)28-18-21-8-11(19)9-22-18)23-17(25)14-7-13(24(26)27)3-4-15(14)20/h2-9H,1H3,(H,23,25).
What are the key properties of N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide?
N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide has a molecular weight of 463.68 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 10322174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).