N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide

C18H14Cl2N6O4 — CID 22530945

IUPACN'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N6O4/c1-30-13-8-3-2-5-10(13)18(27)25-24-17-15(26(28)29)16(21-9-22-17)23-12-7-4-6-11(19)14(12)20/h2-9H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyRLSNHEFYFIPCHM-UHFFFAOYSA-N
MW449.25 g/mol
LogP4.20
Rot. Bonds7

About N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide

N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide (PubChem CID 22530945) has the molecular formula C18H14Cl2N6O4 and a molecular weight of 449.25 g/mol. Its IUPAC name is N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
PubChem CID22530945
Molecular FormulaC18H14Cl2N6O4
Molecular Weight449.25 g/mol
Exact Mass448.05
IUPAC NameN'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N6O4/c1-30-13-8-3-2-5-10(13)18(27)25-24-17-15(26(28)29)16(21-9-22-17)23-12-7-4-6-11(19)14(12)20/h2-9H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyRLSNHEFYFIPCHM-UHFFFAOYSA-N
XLogP4.20
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 54.20
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

2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530943
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22530950
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22532973
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22536109
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536158
2-methoxy-N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480902
2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536099
2-methoxy-N'-[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527990
N'-[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23482939
2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480435

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The IUPAC name of N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide (CID 22530945) is N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide.
What is the SMILES notation for N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The canonical SMILES for N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide is COc1ccccc1C(=O)NNc1ncnc(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The InChIKey is RLSNHEFYFIPCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O4/c1-30-13-8-3-2-5-10(13)18(27)25-24-17-15(26(28)29)16(21-9-22-17)23-12-7-4-6-11(19)14(12)20/h2-9H,1H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide has a molecular weight of 449.25 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide is sourced from PubChem (CID 22530945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).