1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine

C11H18F2N8O3 — CID 173409458

IUPAC1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine
SMILESCCONC(N)=NN(OC)C(N)=Nc1nc(C)cc(OC(F)F)n1
InChIInChI=1S/C11H18F2N8O3/c1-4-23-20-9(14)19-21(22-3)10(15)18-11-16-6(2)5-7(17-11)24-8(12)13/h5,8H,4H2,1-3H3,(H3,14,19,20)(H2,15,16,17,18)
InChIKeyKXFBMBNHWVOEFR-UHFFFAOYSA-N
MW348.31 g/mol
LogP-0.03
Rot. Bonds7

About 1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine

1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine (PubChem CID 173409458) has the molecular formula C11H18F2N8O3 and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine.

Molecular Properties

Compound Name1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine
PubChem CID173409458
Molecular FormulaC11H18F2N8O3
Molecular Weight348.31 g/mol
Exact Mass348.15
IUPAC Name1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine
SMILESCCONC(N)=NN(OC)C(N)=Nc1nc(C)cc(OC(F)F)n1
InChIInChI=1S/C11H18F2N8O3/c1-4-23-20-9(14)19-21(22-3)10(15)18-11-16-6(2)5-7(17-11)24-8(12)13/h5,8H,4H2,1-3H3,(H3,14,19,20)(H2,15,16,17,18)
InChIKeyKXFBMBNHWVOEFR-UHFFFAOYSA-N
XLogP-0.03
TPSA145.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine?
The IUPAC name of 1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine (CID 173409458) is 1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine.
What is the SMILES notation for 1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine?
The canonical SMILES for 1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine is CCONC(N)=NN(OC)C(N)=Nc1nc(C)cc(OC(F)F)n1.
What is the InChIKey of 1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine?
The InChIKey is KXFBMBNHWVOEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N8O3/c1-4-23-20-9(14)19-21(22-3)10(15)18-11-16-6(2)5-7(17-11)24-8(12)13/h5,8H,4H2,1-3H3,(H3,14,19,20)(H2,15,16,17,18).
What are the key properties of 1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine?
1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine has a molecular weight of 348.31 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[amino-(ethoxyamino)methylidene]amino]-2-[4-(difluoromethoxy)-6-methylpyrimidin-2-yl]-1-methoxyguanidine is sourced from PubChem (CID 173409458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).