4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane

C21H24F3N5O — CID 169200659

IUPAC4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane
SMILESCC.CCN(C)c1nccc(Nc2cc(-c3ccc(OC(F)F)cc3)cnc2F)n1
InChIInChI=1S/C19H18F3N5O.C2H6/c1-3-27(2)19-23-9-8-16(26-19)25-15-10-13(11-24-17(15)20)12-4-6-14(7-5-12)28-18(21)22;1-2/h4-11,18H,3H2,1-2H3,(H,23,25,26);1-2H3
InChIKeyZLPVOOIYADZFJW-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.51
Rot. Bonds7

About 4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane

4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane (PubChem CID 169200659) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane.

Molecular Properties

Compound Name4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane
PubChem CID169200659
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane
SMILESCC.CCN(C)c1nccc(Nc2cc(-c3ccc(OC(F)F)cc3)cnc2F)n1
InChIInChI=1S/C19H18F3N5O.C2H6/c1-3-27(2)19-23-9-8-16(26-19)25-15-10-13(11-24-17(15)20)12-4-6-14(7-5-12)28-18(21)22;1-2/h4-11,18H,3H2,1-2H3,(H,23,25,26);1-2H3
InChIKeyZLPVOOIYADZFJW-UHFFFAOYSA-N
XLogP5.51
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane?
The IUPAC name of 4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane (CID 169200659) is 4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane.
What is the SMILES notation for 4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane?
The canonical SMILES for 4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane is CC.CCN(C)c1nccc(Nc2cc(-c3ccc(OC(F)F)cc3)cnc2F)n1.
What is the InChIKey of 4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane?
The InChIKey is ZLPVOOIYADZFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O.C2H6/c1-3-27(2)19-23-9-8-16(26-19)25-15-10-13(11-24-17(15)20)12-4-6-14(7-5-12)28-18(21)22;1-2/h4-11,18H,3H2,1-2H3,(H,23,25,26);1-2H3.
What are the key properties of 4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane?
4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane has a molecular weight of 419.45 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[4-(difluoromethoxy)phenyl]-2-fluoro-3-pyridinyl]-2-N-ethyl-2-N-methylpyrimidine-2,4-diamine;ethane is sourced from PubChem (CID 169200659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).