(Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol

C13H12N4O3S — CID 143818260

IUPAC(Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol
SMILESCSc1nccc(/C(O)=C(/N)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12N4O3S/c1-21-13-15-6-5-10(16-13)12(18)11(14)8-3-2-4-9(7-8)17(19)20/h2-7,18H,14H2,1H3/b12-11-
InChIKeyXMEWNYIYGVFKTQ-QXMHVHEDSA-N
MW304.33 g/mol
LogP2.45
Rot. Bonds4

About (Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol

(Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol (PubChem CID 143818260) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is (Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol.

Molecular Properties

Compound Name(Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol
PubChem CID143818260
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name(Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol
SMILESCSc1nccc(/C(O)=C(/N)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12N4O3S/c1-21-13-15-6-5-10(16-13)12(18)11(14)8-3-2-4-9(7-8)17(19)20/h2-7,18H,14H2,1H3/b12-11-
InChIKeyXMEWNYIYGVFKTQ-QXMHVHEDSA-N
XLogP2.45
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

(E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 172579044
(Z)-2-hydrazinyl-1-(3-nitrophenyl)prop-1-en-1-amine
CID 165401758
(4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate
CID 3124576
1-(3-nitrophenyl)ethenol
CID 12600881
benzamide;3-nitrobenzoic acid
CID 139144379
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone
CID 174394434
2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid
CID 107555168
3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole
CID 50991543
potassium 2-methylsulfanylpyrimidine-4-carboxylate
CID 24820258
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol?
The IUPAC name of (Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol (CID 143818260) is (Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol.
What is the SMILES notation for (Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol?
The canonical SMILES for (Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol is CSc1nccc(/C(O)=C(/N)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol?
The InChIKey is XMEWNYIYGVFKTQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-21-13-15-6-5-10(16-13)12(18)11(14)8-3-2-4-9(7-8)17(19)20/h2-7,18H,14H2,1H3/b12-11-.
What are the key properties of (Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol?
(Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol has a molecular weight of 304.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol is sourced from PubChem (CID 143818260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).