N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide

C18H15ClN6O4 — CID 22532973

IUPACN'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN6O4/c1-29-14-5-3-2-4-13(14)18(26)24-23-17-15(25(27)28)16(20-10-21-17)22-12-8-6-11(19)7-9-12/h2-10H,1H3,(H,24,26)(H2,20,21,22,23)
InChIKeyRUVJPYFDZFRINJ-UHFFFAOYSA-N
MW414.81 g/mol
LogP3.55
Rot. Bonds7

About N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide

N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide (PubChem CID 22532973) has the molecular formula C18H15ClN6O4 and a molecular weight of 414.81 g/mol. Its IUPAC name is N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
PubChem CID22532973
Molecular FormulaC18H15ClN6O4
Molecular Weight414.81 g/mol
Exact Mass414.08
IUPAC NameN'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN6O4/c1-29-14-5-3-2-4-13(14)18(26)24-23-17-15(25(27)28)16(20-10-21-17)22-12-8-6-11(19)7-9-12/h2-10H,1H3,(H,24,26)(H2,20,21,22,23)
InChIKeyRUVJPYFDZFRINJ-UHFFFAOYSA-N
XLogP3.55
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.55
H-Bond Donors ≤ 53
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-ethylanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23482939
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
2-methoxy-N'-[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527990
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22530945
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536099
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
2-methoxy-N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480902
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]-2-chlorobenzohydrazide
CID 22533619
2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533514
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876
2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22534624

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The IUPAC name of N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide (CID 22532973) is N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide.
What is the SMILES notation for N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The canonical SMILES for N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide is COc1ccccc1C(=O)NNc1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The InChIKey is RUVJPYFDZFRINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O4/c1-29-14-5-3-2-4-13(14)18(26)24-23-17-15(25(27)28)16(20-10-21-17)22-12-8-6-11(19)7-9-12/h2-10H,1H3,(H,24,26)(H2,20,21,22,23).
What are the key properties of N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide has a molecular weight of 414.81 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide is sourced from PubChem (CID 22532973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).