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

C22H17ClN6O3 — CID 23485963

IUPACN'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
SMILESCc1ccc(Cl)cc1Nc1ncnc(NNC(=O)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN6O3/c1-13-9-10-15(23)11-18(13)26-20-19(29(31)32)21(25-12-24-20)27-28-22(30)17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3,(H,28,30)(H2,24,25,26,27)
InChIKeyUWWMMGWYNUPHTN-UHFFFAOYSA-N
MW448.87 g/mol
LogP5.00
Rot. Bonds6

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

N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide (PubChem CID 23485963) has the molecular formula C22H17ClN6O3 and a molecular weight of 448.87 g/mol. Its IUPAC name is N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide.

Molecular Properties

Compound NameN'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
PubChem CID23485963
Molecular FormulaC22H17ClN6O3
Molecular Weight448.87 g/mol
Exact Mass448.11
IUPAC NameN'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
SMILESCc1ccc(Cl)cc1Nc1ncnc(NNC(=O)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN6O3/c1-13-9-10-15(23)11-18(13)26-20-19(29(31)32)21(25-12-24-20)27-28-22(30)17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3,(H,28,30)(H2,24,25,26,27)
InChIKeyUWWMMGWYNUPHTN-UHFFFAOYSA-N
XLogP5.00
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.87
LogP ≤ 55.00
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-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22530819
N'-[6-(4-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22532865
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535771
N'-[6-[2-(4-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535088
2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527560
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23477811
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530803
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22531933
N'-[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 22547281
2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide
CID 23479972
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456

Frequently Asked Questions

What is the IUPAC name of N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The IUPAC name of N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide (CID 23485963) is N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide.
What is the SMILES notation for N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The canonical SMILES for N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide is Cc1ccc(Cl)cc1Nc1ncnc(NNC(=O)c2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The InChIKey is UWWMMGWYNUPHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O3/c1-13-9-10-15(23)11-18(13)26-20-19(29(31)32)21(25-12-24-20)27-28-22(30)17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3,(H,28,30)(H2,24,25,26,27).
What are the key properties of N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide has a molecular weight of 448.87 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide is sourced from PubChem (CID 23485963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).