4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine

C16H23FN4 — CID 80751009

IUPAC4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine
SMILESCC(Nc1nc(N)ncc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23FN4/c1-9(20-14-13(17)8-19-15(18)21-14)16-5-10-2-11(6-16)4-12(3-10)7-16/h8-12H,2-7H2,1H3,(H3,18,19,20,21)
InChIKeyJYBKVHHPZFPKPG-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.21
Rot. Bonds3

About 4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine

4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine (PubChem CID 80751009) has the molecular formula C16H23FN4 and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine
PubChem CID80751009
Molecular FormulaC16H23FN4
Molecular Weight290.39 g/mol
Exact Mass290.19
IUPAC Name4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine
SMILESCC(Nc1nc(N)ncc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23FN4/c1-9(20-14-13(17)8-19-15(18)21-14)16-5-10-2-11(6-16)4-12(3-10)7-16/h8-12H,2-7H2,1H3,(H3,18,19,20,21)
InChIKeyJYBKVHHPZFPKPG-UHFFFAOYSA-N
XLogP3.21
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine (CID 80751009) is 4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine is CC(Nc1nc(N)ncc1F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine?
The InChIKey is JYBKVHHPZFPKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4/c1-9(20-14-13(17)8-19-15(18)21-14)16-5-10-2-11(6-16)4-12(3-10)7-16/h8-12H,2-7H2,1H3,(H3,18,19,20,21).
What are the key properties of 4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine?
4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine has a molecular weight of 290.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(1-adamantyl)ethyl]-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80751009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).