N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide

C23H20N6O3 — CID 23478055

IUPACN'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
SMILESCN(Cc1ccccc1)c1ncnc(NNC(=O)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C23H20N6O3/c1-28(14-16-8-3-2-4-9-16)22-20(29(31)32)21(24-15-25-22)26-27-23(30)19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15H,14H2,1H3,(H,27,30)(H,24,25,26)
InChIKeySOMIMSQZSLPEPP-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.93
Rot. Bonds7

About N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide

N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide (PubChem CID 23478055) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide.

Molecular Properties

Compound NameN'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
PubChem CID23478055
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC NameN'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
SMILESCN(Cc1ccccc1)c1ncnc(NNC(=O)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C23H20N6O3/c1-28(14-16-8-3-2-4-9-16)22-20(29(31)32)21(24-15-25-22)26-27-23(30)19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15H,14H2,1H3,(H,27,30)(H,24,25,26)
InChIKeySOMIMSQZSLPEPP-UHFFFAOYSA-N
XLogP3.93
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
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-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478056
N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22536366
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23477811
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535771
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23488376
N'-[6-[2-(4-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535088
N'-[6-(4-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22532865
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22530819
N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23485963
4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536122
2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527560

Frequently Asked Questions

What is the IUPAC name of N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The IUPAC name of N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide (CID 23478055) is N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide.
What is the SMILES notation for N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The canonical SMILES for N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide is CN(Cc1ccccc1)c1ncnc(NNC(=O)c2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The InChIKey is SOMIMSQZSLPEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-28(14-16-8-3-2-4-9-16)22-20(29(31)32)21(24-15-25-22)26-27-23(30)19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15H,14H2,1H3,(H,27,30)(H,24,25,26).
What are the key properties of N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide has a molecular weight of 428.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide is sourced from PubChem (CID 23478055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).