N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C19H15ClN8O6 — CID 22536271

IUPACN-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15ClN8O6/c1-10(29)23-12-3-5-13(6-4-12)24-17-16(28(33)34)18(22-9-21-17)25-26-19(30)11-2-7-14(20)15(8-11)27(31)32/h2-9H,1H3,(H,23,29)(H,26,30)(H2,21,22,24,25)
InChIKeyKBGZKZDVOHZBBM-UHFFFAOYSA-N
MW486.83 g/mol
LogP3.41
Rot. Bonds8

About N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 22536271) has the molecular formula C19H15ClN8O6 and a molecular weight of 486.83 g/mol. Its IUPAC name is N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID22536271
Molecular FormulaC19H15ClN8O6
Molecular Weight486.83 g/mol
Exact Mass486.08
IUPAC NameN-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15ClN8O6/c1-10(29)23-12-3-5-13(6-4-12)24-17-16(28(33)34)18(22-9-21-17)25-26-19(30)11-2-7-14(20)15(8-11)27(31)32/h2-9H,1H3,(H,23,29)(H,26,30)(H2,21,22,24,25)
InChIKeyKBGZKZDVOHZBBM-UHFFFAOYSA-N
XLogP3.41
TPSA194.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.83
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23484906
N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide
CID 23495153
4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536245
4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22533936
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536247
4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536285
methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528814
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]-2-chlorobenzohydrazide
CID 22533619
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485321

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 22536271) is N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is KBGZKZDVOHZBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN8O6/c1-10(29)23-12-3-5-13(6-4-12)24-17-16(28(33)34)18(22-9-21-17)25-26-19(30)11-2-7-14(20)15(8-11)27(31)32/h2-9H,1H3,(H,23,29)(H,26,30)(H2,21,22,24,25).
What are the key properties of N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 486.83 g/mol, XLogP of 3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 22536271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).