[amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium

C13H14F2N5O2+ — CID 135583543

IUPAC[amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
SMILESCOCc1cc(=O)[nH]c([NH+]=C(N)Nc2c(F)cccc2F)n1
InChIInChI=1S/C13H13F2N5O2/c1-22-6-7-5-10(21)18-13(17-7)20-12(16)19-11-8(14)3-2-4-9(11)15/h2-5H,6H2,1H3,(H4,16,17,18,19,20,21)/p+1
InChIKeyFMLZAWVULLUWJZ-UHFFFAOYSA-O
MW310.28 g/mol
LogP-0.67
Rot. Bonds4

About [amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium

[amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium (PubChem CID 135583543) has the molecular formula C13H14F2N5O2+ and a molecular weight of 310.28 g/mol. Its IUPAC name is [amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium.

Molecular Properties

Compound Name[amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
PubChem CID135583543
Molecular FormulaC13H14F2N5O2+
Molecular Weight310.28 g/mol
Exact Mass310.11
IUPAC Name[amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
SMILESCOCc1cc(=O)[nH]c([NH+]=C(N)Nc2c(F)cccc2F)n1
InChIInChI=1S/C13H13F2N5O2/c1-22-6-7-5-10(21)18-13(17-7)20-12(16)19-11-8(14)3-2-4-9(11)15/h2-5H,6H2,1H3,(H4,16,17,18,19,20,21)/p+1
InChIKeyFMLZAWVULLUWJZ-UHFFFAOYSA-O
XLogP-0.67
TPSA107.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
The IUPAC name of [amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium (CID 135583543) is [amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium.
What is the SMILES notation for [amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
The canonical SMILES for [amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium is COCc1cc(=O)[nH]c([NH+]=C(N)Nc2c(F)cccc2F)n1.
What is the InChIKey of [amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
The InChIKey is FMLZAWVULLUWJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13F2N5O2/c1-22-6-7-5-10(21)18-13(17-7)20-12(16)19-11-8(14)3-2-4-9(11)15/h2-5H,6H2,1H3,(H4,16,17,18,19,20,21)/p+1.
What are the key properties of [amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
[amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium has a molecular weight of 310.28 g/mol, XLogP of -0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium is sourced from PubChem (CID 135583543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).