4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine

C13H15F2N6O+ — CID 164559998

IUPAC4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine
SMILES[H]/N=C/C(Oc1cnc(N)c(NC)c1C(F)F)=C1/C=NC=C[NH2+]1
InChIInChI=1S/C13H14F2N6O/c1-18-11-10(12(14)15)9(6-21-13(11)17)22-8(4-16)7-5-19-2-3-20-7/h2-6,12,16,18,20H,1H3,(H2,17,21)/p+1/b8-7+,16-4+
InChIKeyYGUIQFBPBQKVCS-VXGXXEOBSA-O
MW309.30 g/mol
LogP1.00
Rot. Bonds5

About 4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine

4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine (PubChem CID 164559998) has the molecular formula C13H15F2N6O+ and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine.

Molecular Properties

Compound Name4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine
PubChem CID164559998
Molecular FormulaC13H15F2N6O+
Molecular Weight309.30 g/mol
Exact Mass309.13
IUPAC Name4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine
SMILES[H]/N=C/C(Oc1cnc(N)c(NC)c1C(F)F)=C1/C=NC=C[NH2+]1
InChIInChI=1S/C13H14F2N6O/c1-18-11-10(12(14)15)9(6-21-13(11)17)22-8(4-16)7-5-19-2-3-20-7/h2-6,12,16,18,20H,1H3,(H2,17,21)/p+1/b8-7+,16-4+
InChIKeyYGUIQFBPBQKVCS-VXGXXEOBSA-O
XLogP1.00
TPSA112.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine?
The IUPAC name of 4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine (CID 164559998) is 4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine.
What is the SMILES notation for 4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine?
The canonical SMILES for 4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine is [H]/N=C/C(Oc1cnc(N)c(NC)c1C(F)F)=C1/C=NC=C[NH2+]1.
What is the InChIKey of 4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine?
The InChIKey is YGUIQFBPBQKVCS-VXGXXEOBSA-O. The full InChI is InChI=1S/C13H14F2N6O/c1-18-11-10(12(14)15)9(6-21-13(11)17)22-8(4-16)7-5-19-2-3-20-7/h2-6,12,16,18,20H,1H3,(H2,17,21)/p+1/b8-7+,16-4+.
What are the key properties of 4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine?
4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine has a molecular weight of 309.30 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-3-N-methylpyridine-2,3-diamine is sourced from PubChem (CID 164559998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).