3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide

C17H12ClIN6O3 — CID 22533195

IUPAC3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C17H12ClIN6O3/c18-11-3-1-2-10(8-11)17(26)24-23-16-14(25(27)28)15(20-9-21-16)22-13-6-4-12(19)5-7-13/h1-9H,(H,24,26)(H2,20,21,22,23)
InChIKeyKGJVMBLAJMEZBQ-UHFFFAOYSA-N
MW510.68 g/mol
LogP4.14
Rot. Bonds6

About 3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide

3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22533195) has the molecular formula C17H12ClIN6O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22533195
Molecular FormulaC17H12ClIN6O3
Molecular Weight510.68 g/mol
Exact Mass509.97
IUPAC Name3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C17H12ClIN6O3/c18-11-3-1-2-10(8-11)17(26)24-23-16-14(25(27)28)15(20-9-21-16)22-13-6-4-12(19)5-7-13/h1-9H,(H,24,26)(H2,20,21,22,23)
InChIKeyKGJVMBLAJMEZBQ-UHFFFAOYSA-N
XLogP4.14
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532642
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536188
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-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22533195) is 3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2ccc(I)cc2)c1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is KGJVMBLAJMEZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClIN6O3/c18-11-3-1-2-10(8-11)17(26)24-23-16-14(25(27)28)15(20-9-21-16)22-13-6-4-12(19)5-7-13/h1-9H,(H,24,26)(H2,20,21,22,23).
What are the key properties of 3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 510.68 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22533195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).