1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

C21H20N6O5 — CID 22536380

IUPAC1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(NNc1ncnc(N2CCC(C(=O)O)CC2)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C21H20N6O5/c28-20(16-7-3-5-13-4-1-2-6-15(13)16)25-24-18-17(27(31)32)19(23-12-22-18)26-10-8-14(9-11-26)21(29)30/h1-7,12,14H,8-11H2,(H,25,28)(H,29,30)(H,22,23,24)
InChIKeyARRXFZITZRWCCM-UHFFFAOYSA-N
MW436.43 g/mol
LogP2.60
Rot. Bonds6

About 1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 22536380) has the molecular formula C21H20N6O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID22536380
Molecular FormulaC21H20N6O5
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(NNc1ncnc(N2CCC(C(=O)O)CC2)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C21H20N6O5/c28-20(16-7-3-5-13-4-1-2-6-15(13)16)25-24-18-17(27(31)32)19(23-12-22-18)26-10-8-14(9-11-26)21(29)30/h1-7,12,14H,8-11H2,(H,25,28)(H,29,30)(H,22,23,24)
InChIKeyARRXFZITZRWCCM-UHFFFAOYSA-N
XLogP2.60
TPSA150.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.60
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-chloro-N'-(5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl)benzohydrazide
CID 23489238
1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22537017
N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide
CID 23491433
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535771
N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22536366
1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22534593
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
N'-[6-[2-(4-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535088
1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22532592
6-(4-methylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23492258
N'-[6-(4-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22532865
N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 23489598

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 22536380) is 1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(NNc1ncnc(N2CCC(C(=O)O)CC2)c1[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of 1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is ARRXFZITZRWCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5/c28-20(16-7-3-5-13-4-1-2-6-15(13)16)25-24-18-17(27(31)32)19(23-12-22-18)26-10-8-14(9-11-26)21(29)30/h1-7,12,14H,8-11H2,(H,25,28)(H,29,30)(H,22,23,24).
What are the key properties of 1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 436.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22536380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).