4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid

C15H18N6O4 — CID 22537571

IUPAC4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)(C)NNc1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N6O4/c1-15(2,3)20-19-13-11(21(24)25)12(16-8-17-13)18-10-6-4-9(5-7-10)14(22)23/h4-8,20H,1-3H3,(H,22,23)(H2,16,17,18,19)
InChIKeyOIGZMQNQDJDMLO-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.54
Rot. Bonds6

About 4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22537571) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID22537571
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)(C)NNc1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N6O4/c1-15(2,3)20-19-13-11(21(24)25)12(16-8-17-13)18-10-6-4-9(5-7-10)14(22)23/h4-8,20H,1-3H3,(H,22,23)(H2,16,17,18,19)
InChIKeyOIGZMQNQDJDMLO-UHFFFAOYSA-N
XLogP2.54
TPSA142.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.54
H-Bond Donors ≤ 54
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-(4-bromophenyl)-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22533105
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid
CID 22534779
6-(2-tert-butylhydrazinyl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486602
4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23489023
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22533997
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
6-(2-tert-butylhydrazinyl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532548
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
4-[[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539093
4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22527627
4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22536812

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 22537571) is 4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid is CC(C)(C)NNc1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OIGZMQNQDJDMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4/c1-15(2,3)20-19-13-11(21(24)25)12(16-8-17-13)18-10-6-4-9(5-7-10)14(22)23/h4-8,20H,1-3H3,(H,22,23)(H2,16,17,18,19).
What are the key properties of 4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 346.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22537571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).