4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid

C16H12N6O6 — CID 22536812

IUPAC4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(NNC(=O)c3ccco3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N6O6/c23-15(11-2-1-7-28-11)21-20-14-12(22(26)27)13(17-8-18-14)19-10-5-3-9(4-6-10)16(24)25/h1-8H,(H,21,23)(H,24,25)(H2,17,18,19,20)
InChIKeyIGHQGZAXHKJCLV-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.18
Rot. Bonds7

About 4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22536812) has the molecular formula C16H12N6O6 and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID22536812
Molecular FormulaC16H12N6O6
Molecular Weight384.31 g/mol
Exact Mass384.08
IUPAC Name4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(NNC(=O)c3ccco3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N6O6/c23-15(11-2-1-7-28-11)21-20-14-12(22(26)27)13(17-8-18-14)19-10-5-3-9(4-6-10)16(24)25/h1-8H,(H,21,23)(H,24,25)(H2,17,18,19,20)
InChIKeyIGHQGZAXHKJCLV-UHFFFAOYSA-N
XLogP2.18
TPSA172.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N'-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23485550
N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23479503
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22535448
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]furan-2-carbohydrazide
CID 22526845
dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486384
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536797
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23495475
N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)furan-2-carbohydrazide
CID 22534044
N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536795
N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22533943
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22532304

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 22536812) is 4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncnc(NNC(=O)c3ccco3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is IGHQGZAXHKJCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O6/c23-15(11-2-1-7-28-11)21-20-14-12(22(26)27)13(17-8-18-14)19-10-5-3-9(4-6-10)16(24)25/h1-8H,(H,21,23)(H,24,25)(H2,17,18,19,20).
What are the key properties of 4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 384.31 g/mol, XLogP of 2.18, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22536812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).