N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide

C21H14Cl2N6O3 — CID 22530819

IUPACN'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
SMILESO=C(NNc1ncnc(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C21H14Cl2N6O3/c22-13-8-9-16(23)17(10-13)26-19-18(29(31)32)20(25-11-24-19)27-28-21(30)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,28,30)(H2,24,25,26,27)
InChIKeyDEXNMZXLZURRIH-UHFFFAOYSA-N
MW469.29 g/mol
LogP5.35
Rot. Bonds6

About N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide

N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide (PubChem CID 22530819) has the molecular formula C21H14Cl2N6O3 and a molecular weight of 469.29 g/mol. Its IUPAC name is N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide.

Molecular Properties

Compound NameN'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
PubChem CID22530819
Molecular FormulaC21H14Cl2N6O3
Molecular Weight469.29 g/mol
Exact Mass468.05
IUPAC NameN'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
SMILESO=C(NNc1ncnc(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C21H14Cl2N6O3/c22-13-8-9-16(23)17(10-13)26-19-18(29(31)32)20(25-11-24-19)27-28-21(30)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,28,30)(H2,24,25,26,27)
InChIKeyDEXNMZXLZURRIH-UHFFFAOYSA-N
XLogP5.35
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.29
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23485963
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530803
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535771
2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527560
N'-[6-(4-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22532865
6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530775
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
N'-[6-[2-(4-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535088
2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide
CID 23479972
2-chloro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535872
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22534144
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The IUPAC name of N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide (CID 22530819) is N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide.
What is the SMILES notation for N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The canonical SMILES for N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide is O=C(NNc1ncnc(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The InChIKey is DEXNMZXLZURRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6O3/c22-13-8-9-16(23)17(10-13)26-19-18(29(31)32)20(25-11-24-19)27-28-21(30)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,28,30)(H2,24,25,26,27).
What are the key properties of N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide has a molecular weight of 469.29 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide is sourced from PubChem (CID 22530819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).