4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol

C12H12N6O4 — CID 135606748

IUPAC4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])ccc1O
InChIInChI=1S/C12H12N6O4/c1-22-9-4-7(2-3-8(9)19)5-16-17-12-10(18(20)21)11(13)14-6-15-12/h2-6,19H,1H3,(H3,13,14,15,17)/b16-5+
InChIKeyYKOKOQDRMRGCAN-FZSIALSZSA-N
MW304.27 g/mol
LogP1.13
Rot. Bonds5

About 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol

4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 135606748) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
PubChem CID135606748
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC Name4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])ccc1O
InChIInChI=1S/C12H12N6O4/c1-22-9-4-7(2-3-8(9)19)5-16-17-12-10(18(20)21)11(13)14-6-15-12/h2-6,19H,1H3,(H3,13,14,15,17)/b16-5+
InChIKeyYKOKOQDRMRGCAN-FZSIALSZSA-N
XLogP1.13
TPSA148.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

m-Anisaldehyde, 2-hydroxy-, (5-nitro-2-pyridyl)hydrazone
CID 135473369
2,6-dimethoxy-4-{(E)-[2-(5-nitropyridin-2-yl)hydrazinylidene]methyl}phenol
CID 135642811
Veratraldehyde, (5-nitro-2-pyridyl)hydrazone
CID 6058184
3,4-Dimethoxybenzaldehyde {4-methyl-6-[methyl(phenyl)amino]-5-nitro-2-pyrimidinyl}hydrazone
CID 9567067
4-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
CID 9649067
4-[(5-Amino-6-chloro-pyrimidin-4-yl)-hydrazonomethyl]-2-ethoxy-phenol
CID 135497937
2-{(E)-[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinylidene]methyl}-6-methoxyphenol
CID 135521558
4-{(E)-[2-(2-amino-6-methylpyrimidin-4-yl)hydrazinylidene]methyl}-2-methoxyphenol
CID 135648201
Benzaldehyde, 3-ethoxy-4-hydroxy-, (5-nitro-2-pyridyl)hydrazone
CID 135538376
6-(2-Methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 4109074
4-chloro-6-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]pyrimidin-5-amine
CID 9685297
(E)-4-((2-(6-amino-5-nitropyrimidin-4-yl)hydrazono)methyl)phenol
CID 86261367

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol (CID 135606748) is 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol is COc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])ccc1O.
What is the InChIKey of 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is YKOKOQDRMRGCAN-FZSIALSZSA-N. The full InChI is InChI=1S/C12H12N6O4/c1-22-9-4-7(2-3-8(9)19)5-16-17-12-10(18(20)21)11(13)14-6-15-12/h2-6,19H,1H3,(H3,13,14,15,17)/b16-5+.
What are the key properties of 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol?
4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 304.27 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 135606748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).