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

C22H25N7O3 — CID 22536366

IUPACN'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
SMILESCN1CCC(N(C)c2ncnc(NNC(=O)c3cccc4ccccc34)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25N7O3/c1-27-12-10-16(11-13-27)28(2)21-19(29(31)32)20(23-14-24-21)25-26-22(30)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,14,16H,10-13H2,1-2H3,(H,26,30)(H,23,24,25)
InChIKeyKGTYWGCZJPKOSQ-UHFFFAOYSA-N
MW435.49 g/mol
LogP2.83
Rot. Bonds6

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

N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide (PubChem CID 22536366) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide.

Molecular Properties

Compound NameN'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
PubChem CID22536366
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC NameN'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
SMILESCN1CCC(N(C)c2ncnc(NNC(=O)c3cccc4ccccc34)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25N7O3/c1-27-12-10-16(11-13-27)28(2)21-19(29(31)32)20(23-14-24-21)25-26-22(30)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,14,16H,10-13H2,1-2H3,(H,26,30)(H,23,24,25)
InChIKeyKGTYWGCZJPKOSQ-UHFFFAOYSA-N
XLogP2.83
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
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'-[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 19151642
N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23478055
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23477811
1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22536380
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535771
N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538130
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
6-N-(3,5-dimethylphenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 23479545
4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536936
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

Frequently Asked Questions

What is the IUPAC name of N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The IUPAC name of N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide (CID 22536366) is N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide.
What is the SMILES notation for N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The canonical SMILES for N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide is CN1CCC(N(C)c2ncnc(NNC(=O)c3cccc4ccccc34)c2[N+](=O)[O-])CC1.
What is the InChIKey of N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
The InChIKey is KGTYWGCZJPKOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-27-12-10-16(11-13-27)28(2)21-19(29(31)32)20(23-14-24-21)25-26-22(30)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,14,16H,10-13H2,1-2H3,(H,26,30)(H,23,24,25).
What are the key properties of N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide?
N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide has a molecular weight of 435.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide is sourced from PubChem (CID 22536366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).