N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

C18H13BrClN7O4 — CID 22535440

IUPACN'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C18H13BrClN7O4/c19-12-6-4-10(5-7-12)17(28)25-23-15-14(27(30)31)16(22-9-21-15)24-26-18(29)11-2-1-3-13(20)8-11/h1-9H,(H,25,28)(H,26,29)(H2,21,22,23,24)
InChIKeyBWWZPBJRJGGBAY-UHFFFAOYSA-N
MW506.70 g/mol
LogP3.31
Rot. Bonds7

About N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (PubChem CID 22535440) has the molecular formula C18H13BrClN7O4 and a molecular weight of 506.70 g/mol. Its IUPAC name is N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
PubChem CID22535440
Molecular FormulaC18H13BrClN7O4
Molecular Weight506.70 g/mol
Exact Mass504.99
IUPAC NameN'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C18H13BrClN7O4/c19-12-6-4-10(5-7-12)17(28)25-23-15-14(27(30)31)16(22-9-21-15)24-26-18(29)11-2-1-3-13(20)8-11/h1-9H,(H,25,28)(H,26,29)(H2,21,22,23,24)
InChIKeyBWWZPBJRJGGBAY-UHFFFAOYSA-N
XLogP3.31
TPSA151.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.70
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536188
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 23486160
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494514
3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22528270
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22534036
N'-[5-amino-6-(4-bromoanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19148807

Frequently Asked Questions

What is the IUPAC name of N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The IUPAC name of N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (CID 22535440) is N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.
What is the SMILES notation for N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The canonical SMILES for N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide is O=C(NNc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The InChIKey is BWWZPBJRJGGBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN7O4/c19-12-6-4-10(5-7-12)17(28)25-23-15-14(27(30)31)16(22-9-21-15)24-26-18(29)11-2-1-3-13(20)8-11/h1-9H,(H,25,28)(H,26,29)(H2,21,22,23,24).
What are the key properties of N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide has a molecular weight of 506.70 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide is sourced from PubChem (CID 22535440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).