methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate

C8H9F2N3O2 — CID 134683512

IUPACmethyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(N)ncc(C(F)F)c1N
InChIInChI=1S/C8H9F2N3O2/c1-15-8(14)4-5(11)3(6(9)10)2-13-7(4)12/h2,6H,1H3,(H4,11,12,13)
InChIKeyPLFKOLJUMZNVMB-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.97
Rot. Bonds2

About methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate

methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 134683512) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.18 g/mol. Its IUPAC name is methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate
PubChem CID134683512
Molecular FormulaC8H9F2N3O2
Molecular Weight217.18 g/mol
Exact Mass217.07
IUPAC Namemethyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(N)ncc(C(F)F)c1N
InChIInChI=1S/C8H9F2N3O2/c1-15-8(14)4-5(11)3(6(9)10)2-13-7(4)12/h2,6H,1H3,(H4,11,12,13)
InChIKeyPLFKOLJUMZNVMB-UHFFFAOYSA-N
XLogP0.97
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-5-(difluoromethyl)-4-methylpyridine-3-carboxylate
CID 130106595
methyl 2-amino-5-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 130106593
methyl 2-amino-5-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134661869
methyl 4-amino-3-bromo-5-(difluoromethyl)pyridine-2-carboxylate
CID 130102191
methyl 4-amino-3-chloro-5-(difluoromethyl)pyridine-2-carboxylate
CID 130102966
methyl 3-amino-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 130104314
methyl 2,6-diamino-4-(difluoromethyl)pyridine-3-carboxylate
CID 134669150
methyl 2-amino-5-bromo-4-fluoropyridine-3-carboxylate
CID 130140440
methyl 5-(difluoromethyl)-3-hydroxy-2-methylpyridine-4-carboxylate
CID 130083999
methyl 5-amino-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 130102197
methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
CID 130080332
methyl 5-(difluoromethyl)-3-hydroxy-2-methoxypyridine-4-carboxylate
CID 133103370

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate (CID 134683512) is methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(N)ncc(C(F)F)c1N.
What is the InChIKey of methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is PLFKOLJUMZNVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c1-15-8(14)4-5(11)3(6(9)10)2-13-7(4)12/h2,6H,1H3,(H4,11,12,13).
What are the key properties of methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate?
methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 217.18 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134683512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).