N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide

C20H21N7O4 — CID 23495159

IUPACN'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
SMILESCCCCOc1ccc(Nc2ncnc(NNC(=O)c3ccccn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N7O4/c1-2-3-12-31-15-9-7-14(8-10-15)24-18-17(27(29)30)19(23-13-22-18)25-26-20(28)16-6-4-5-11-21-16/h4-11,13H,2-3,12H2,1H3,(H,26,28)(H2,22,23,24,25)
InChIKeyWFYKBJDDDIKSLH-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.46
Rot. Bonds10

About N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide

N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide (PubChem CID 23495159) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
PubChem CID23495159
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC NameN'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
SMILESCCCCOc1ccc(Nc2ncnc(NNC(=O)c3ccccn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N7O4/c1-2-3-12-31-15-9-7-14(8-10-15)24-18-17(27(29)30)19(23-13-22-18)25-26-20(28)16-6-4-5-11-21-16/h4-11,13H,2-3,12H2,1H3,(H,26,28)(H2,22,23,24,25)
InChIKeyWFYKBJDDDIKSLH-UHFFFAOYSA-N
XLogP3.46
TPSA144.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide
CID 23495153
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23487392
2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533514
6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495089
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22533507
N'-[6-(2-benzoylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22535003
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23488775
N'-(6-chloro-5-nitropyrimidin-4-yl)pyridine-2-carbohydrazide
CID 23477377
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22533505
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22534144
N'-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536714

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide?
The IUPAC name of N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide (CID 23495159) is N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide is CCCCOc1ccc(Nc2ncnc(NNC(=O)c3ccccn3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide?
The InChIKey is WFYKBJDDDIKSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c1-2-3-12-31-15-9-7-14(8-10-15)24-18-17(27(29)30)19(23-13-22-18)25-26-20(28)16-6-4-5-11-21-16/h4-11,13H,2-3,12H2,1H3,(H,26,28)(H2,22,23,24,25).
What are the key properties of N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide?
N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide has a molecular weight of 423.43 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide is sourced from PubChem (CID 23495159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).