N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide

C15H17ClN6O3 — CID 23478768

IUPACN'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
SMILESCC(C)(C)Nc1ncnc(NNC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN6O3/c1-15(2,3)19-12-11(22(24)25)13(18-8-17-12)20-21-14(23)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H,21,23)(H2,17,18,19,20)
InChIKeyAMRSEJSBHSZMBE-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.01
Rot. Bonds5

About N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide

N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide (PubChem CID 23478768) has the molecular formula C15H17ClN6O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
PubChem CID23478768
Molecular FormulaC15H17ClN6O3
Molecular Weight364.79 g/mol
Exact Mass364.11
IUPAC NameN'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
SMILESCC(C)(C)Nc1ncnc(NNC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN6O3/c1-15(2,3)19-12-11(22(24)25)13(18-8-17-12)20-21-14(23)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H,21,23)(H2,17,18,19,20)
InChIKeyAMRSEJSBHSZMBE-UHFFFAOYSA-N
XLogP3.01
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.01
H-Bond Donors ≤ 53
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-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478781
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485321
4-chloro-N'-[6-[(4-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494665
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22531316
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22534909
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481347
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374

Frequently Asked Questions

What is the IUPAC name of N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
The IUPAC name of N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide (CID 23478768) is N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide.
What is the SMILES notation for N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
The canonical SMILES for N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide is CC(C)(C)Nc1ncnc(NNC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
The InChIKey is AMRSEJSBHSZMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O3/c1-15(2,3)19-12-11(22(24)25)13(18-8-17-12)20-21-14(23)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H,21,23)(H2,17,18,19,20).
What are the key properties of N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide has a molecular weight of 364.79 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide is sourced from PubChem (CID 23478768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).