N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide

C18H10BrClN6O7 — CID 15721590

IUPACN-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide
SMILESO=C(NC(=O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1
InChIInChI=1S/C18H10BrClN6O7/c19-9-7-21-18(22-8-9)33-14-5-4-10(6-11(14)20)23-17(28)24-16(27)15-12(25(29)30)2-1-3-13(15)26(31)32/h1-8H,(H2,23,24,27,28)
InChIKeyPSYMWCKZUSKXGD-UHFFFAOYSA-N
MW537.67 g/mol
LogP4.46
Rot. Bonds6

About N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide

N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide (PubChem CID 15721590) has the molecular formula C18H10BrClN6O7 and a molecular weight of 537.67 g/mol. Its IUPAC name is N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide.

Molecular Properties

Compound NameN-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide
PubChem CID15721590
Molecular FormulaC18H10BrClN6O7
Molecular Weight537.67 g/mol
Exact Mass535.95
IUPAC NameN-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide
SMILESO=C(NC(=O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1
InChIInChI=1S/C18H10BrClN6O7/c19-9-7-21-18(22-8-9)33-14-5-4-10(6-11(14)20)23-17(28)24-16(27)15-12(25(29)30)2-1-3-13(15)26(31)32/h1-8H,(H2,23,24,27,28)
InChIKeyPSYMWCKZUSKXGD-UHFFFAOYSA-N
XLogP4.46
TPSA179.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide
CID 24834297
2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
CID 15295814
2,6-dichloro-N-[(3-chloro-4-nitrophenyl)carbamoyl]benzamide
CID 19006407
decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate
CID 15132508
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-methylphenyl]-2-chloro-5-nitrobenzamide
CID 10322174
2-chloro-N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 70629375
3,5-dibromo-N-(3-chloro-4-nitrophenyl)benzamide
CID 107980537
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide
CID 24834296
2-chloro-N-[(3-chloro-4-phenoxyphenyl)carbamoyl]benzamide
CID 13186092
5-bromo-2-(2-bromo-3-nitrophenoxy)-3-chloropyridine
CID 103583764
2-N,5-N-bis(3-chloro-4-nitrophenyl)pyridine-2,5-dicarboxamide
CID 4294395

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide?
The IUPAC name of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide (CID 15721590) is N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide.
What is the SMILES notation for N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide?
The canonical SMILES for N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide is O=C(NC(=O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1.
What is the InChIKey of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide?
The InChIKey is PSYMWCKZUSKXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClN6O7/c19-9-7-21-18(22-8-9)33-14-5-4-10(6-11(14)20)23-17(28)24-16(27)15-12(25(29)30)2-1-3-13(15)26(31)32/h1-8H,(H2,23,24,27,28).
What are the key properties of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide?
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide has a molecular weight of 537.67 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide is sourced from PubChem (CID 15721590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).