N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide

C27H42N6O3 — CID 23494500

IUPACN'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NNC(=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C27H42N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-25-24(33(35)36)26(30-22-29-25)31-32-27(34)23-19-16-15-17-20-23/h15-17,19-20,22H,2-14,18,21H2,1H3,(H,32,34)(H2,28,29,30,31)
InChIKeyWCIGQAQQAXIUNQ-UHFFFAOYSA-N
MW498.67 g/mol
LogP7.03
Rot. Bonds20

About N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide

N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23494500) has the molecular formula C27H42N6O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound NameN'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23494500
Molecular FormulaC27H42N6O3
Molecular Weight498.67 g/mol
Exact Mass498.33
IUPAC NameN'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NNC(=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C27H42N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-25-24(33(35)36)26(30-22-29-25)31-32-27(34)23-19-16-15-17-20-23/h15-17,19-20,22H,2-14,18,21H2,1H3,(H,32,34)(H2,28,29,30,31)
InChIKeyWCIGQAQQAXIUNQ-UHFFFAOYSA-N
XLogP7.03
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494514
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23486781
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23487391
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23487392
4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526537
4-methoxy-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526549
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488754
4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine
CID 23494495
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22526543
N'-[6-(2-benzoylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22535003
N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22528666

Frequently Asked Questions

What is the IUPAC name of N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23494500) is N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide is CCCCCCCCCCCCCCCCNc1ncnc(NNC(=O)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is WCIGQAQQAXIUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-25-24(33(35)36)26(30-22-29-25)31-32-27(34)23-19-16-15-17-20-23/h15-17,19-20,22H,2-14,18,21H2,1H3,(H,32,34)(H2,28,29,30,31).
What are the key properties of N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 498.67 g/mol, XLogP of 7.03, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23494500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).