4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C19H16ClN7O5 — CID 23484906

IUPAC4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C19H16ClN7O5/c1-10-3-5-13(7-11(10)2)23-17-16(27(31)32)18(22-9-21-17)24-25-19(28)12-4-6-14(20)15(8-12)26(29)30/h3-9H,1-2H3,(H,25,28)(H2,21,22,23,24)
InChIKeyIZROVZZBLZSGRR-UHFFFAOYSA-N
MW457.83 g/mol
LogP4.06
Rot. Bonds7

About 4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 23484906) has the molecular formula C19H16ClN7O5 and a molecular weight of 457.83 g/mol. Its IUPAC name is 4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID23484906
Molecular FormulaC19H16ClN7O5
Molecular Weight457.83 g/mol
Exact Mass457.09
IUPAC Name4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C19H16ClN7O5/c1-10-3-5-13(7-11(10)2)23-17-16(27(31)32)18(22-9-21-17)24-25-19(28)12-4-6-14(20)15(8-12)26(29)30/h3-9H,1-2H3,(H,25,28)(H2,21,22,23,24)
InChIKeyIZROVZZBLZSGRR-UHFFFAOYSA-N
XLogP4.06
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.83
LogP ≤ 54.06
H-Bond Donors ≤ 53
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-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22536271
4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485321
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
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
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22536262

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of 4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 23484906) is 4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for 4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for 4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is Cc1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is IZROVZZBLZSGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O5/c1-10-3-5-13(7-11(10)2)23-17-16(27(31)32)18(22-9-21-17)24-25-19(28)12-4-6-14(20)15(8-12)26(29)30/h3-9H,1-2H3,(H,25,28)(H2,21,22,23,24).
What are the key properties of 4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 457.83 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 23484906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).