4-N-benzyl-6-fluoropyrimidine-2,4-diamine

C11H11FN4 — CID 676906

IUPAC4-N-benzyl-6-fluoropyrimidine-2,4-diamine
SMILESNc1nc(F)cc(NCc2ccccc2)n1
InChIInChI=1S/C11H11FN4/c12-9-6-10(16-11(13)15-9)14-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,16)
InChIKeyATIHFEARYJMWDF-UHFFFAOYSA-N
MW218.24 g/mol
LogP1.81
Rot. Bonds3

About 4-N-benzyl-6-fluoropyrimidine-2,4-diamine

4-N-benzyl-6-fluoropyrimidine-2,4-diamine (PubChem CID 676906) has the molecular formula C11H11FN4 and a molecular weight of 218.24 g/mol. Its IUPAC name is 4-N-benzyl-6-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-fluoropyrimidine-2,4-diamine
PubChem CID676906
Molecular FormulaC11H11FN4
Molecular Weight218.24 g/mol
Exact Mass218.10
IUPAC Name4-N-benzyl-6-fluoropyrimidine-2,4-diamine
SMILESNc1nc(F)cc(NCc2ccccc2)n1
InChIInChI=1S/C11H11FN4/c12-9-6-10(16-11(13)15-9)14-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,16)
InChIKeyATIHFEARYJMWDF-UHFFFAOYSA-N
XLogP1.81
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-6-fluoropyrimidine-2,4-diamine (CID 676906) is 4-N-benzyl-6-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-6-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-6-fluoropyrimidine-2,4-diamine is Nc1nc(F)cc(NCc2ccccc2)n1.
What is the InChIKey of 4-N-benzyl-6-fluoropyrimidine-2,4-diamine?
The InChIKey is ATIHFEARYJMWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4/c12-9-6-10(16-11(13)15-9)14-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,16).
What are the key properties of 4-N-benzyl-6-fluoropyrimidine-2,4-diamine?
4-N-benzyl-6-fluoropyrimidine-2,4-diamine has a molecular weight of 218.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 676906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).