5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine

C13H14F2N6O — CID 164559999

IUPAC5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine
SMILESCNc1c(N)ncc(OC(=CN)c2cnccn2)c1C(F)F
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/h2-6,12,18H,16H2,1H3,(H2,17,21)
InChIKeyIKPGWMUEMHLVMO-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.77
Rot. Bonds5

About 5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine

5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine (PubChem CID 164559999) has the molecular formula C13H14F2N6O and a molecular weight of 308.29 g/mol. Its IUPAC name is 5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine.

Molecular Properties

Compound Name5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine
PubChem CID164559999
Molecular FormulaC13H14F2N6O
Molecular Weight308.29 g/mol
Exact Mass308.12
IUPAC Name5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine
SMILESCNc1c(N)ncc(OC(=CN)c2cnccn2)c1C(F)F
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/h2-6,12,18H,16H2,1H3,(H2,17,21)
InChIKeyIKPGWMUEMHLVMO-UHFFFAOYSA-N
XLogP1.77
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine?
The IUPAC name of 5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine (CID 164559999) is 5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine.
What is the SMILES notation for 5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine?
The canonical SMILES for 5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine is CNc1c(N)ncc(OC(=CN)c2cnccn2)c1C(F)F.
What is the InChIKey of 5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine?
The InChIKey is IKPGWMUEMHLVMO-UHFFFAOYSA-N. 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/h2-6,12,18H,16H2,1H3,(H2,17,21).
What are the key properties of 5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine?
5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine has a molecular weight of 308.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1-pyrazin-2-ylethenoxy)-4-(difluoromethyl)-3-N-methylpyridine-2,3-diamine is sourced from PubChem (CID 164559999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).