[amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium

C18H20N7O2S+ — CID 135690247

IUPAC[amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium
SMILESCCOc1ccc(NC(N)=[NH+]c2nc(CSc3ncccn3)cc(=O)[nH]2)cc1
InChIInChI=1S/C18H19N7O2S/c1-2-27-14-6-4-12(5-7-14)22-16(19)25-17-23-13(10-15(26)24-17)11-28-18-20-8-3-9-21-18/h3-10H,2,11H2,1H3,(H4,19,22,23,24,25,26)/p+1
InChIKeyGXYMJNVGXAKOGX-UHFFFAOYSA-O
MW398.47 g/mol
LogP0.39
Rot. Bonds7

About [amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium

[amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium (PubChem CID 135690247) has the molecular formula C18H20N7O2S+ and a molecular weight of 398.47 g/mol. Its IUPAC name is [amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium.

Molecular Properties

Compound Name[amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium
PubChem CID135690247
Molecular FormulaC18H20N7O2S+
Molecular Weight398.47 g/mol
Exact Mass398.14
IUPAC Name[amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium
SMILESCCOc1ccc(NC(N)=[NH+]c2nc(CSc3ncccn3)cc(=O)[nH]2)cc1
InChIInChI=1S/C18H19N7O2S/c1-2-27-14-6-4-12(5-7-14)22-16(19)25-17-23-13(10-15(26)24-17)11-28-18-20-8-3-9-21-18/h3-10H,2,11H2,1H3,(H4,19,22,23,24,25,26)/p+1
InChIKeyGXYMJNVGXAKOGX-UHFFFAOYSA-O
XLogP0.39
TPSA132.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135500238
[amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135797972
1-(4-ethoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135471732
[amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium
CID 135708314
N-(4-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687522
[amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135749002
N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide
CID 136822555
N-(4-ethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615913
N-(4-ethoxyphenyl)-2-[5-methoxy-4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1-pyridinyl]acetamide
CID 27652989
[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135500237
N-(4-ethoxyphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136684356
N-(4-ethoxyphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxamide
CID 110600672

Frequently Asked Questions

What is the IUPAC name of [amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium?
The IUPAC name of [amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium (CID 135690247) is [amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium.
What is the SMILES notation for [amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium?
The canonical SMILES for [amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium is CCOc1ccc(NC(N)=[NH+]c2nc(CSc3ncccn3)cc(=O)[nH]2)cc1.
What is the InChIKey of [amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium?
The InChIKey is GXYMJNVGXAKOGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N7O2S/c1-2-27-14-6-4-12(5-7-14)22-16(19)25-17-23-13(10-15(26)24-17)11-28-18-20-8-3-9-21-18/h3-10H,2,11H2,1H3,(H4,19,22,23,24,25,26)/p+1.
What are the key properties of [amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium?
[amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium has a molecular weight of 398.47 g/mol, XLogP of 0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium is sourced from PubChem (CID 135690247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).