2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine

C14H17FN4O — CID 70990563

IUPAC2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine
SMILESCC(N)(CCOc1ncc(F)c(N)n1)c1ccccc1
InChIInChI=1S/C14H17FN4O/c1-14(17,10-5-3-2-4-6-10)7-8-20-13-18-9-11(15)12(16)19-13/h2-6,9H,7-8,17H2,1H3,(H2,16,18,19)
InChIKeyDIVDQXZZQQVIDO-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.84
Rot. Bonds5

About 2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine

2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine (PubChem CID 70990563) has the molecular formula C14H17FN4O and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine
PubChem CID70990563
Molecular FormulaC14H17FN4O
Molecular Weight276.32 g/mol
Exact Mass276.14
IUPAC Name2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine
SMILESCC(N)(CCOc1ncc(F)c(N)n1)c1ccccc1
InChIInChI=1S/C14H17FN4O/c1-14(17,10-5-3-2-4-6-10)7-8-20-13-18-9-11(15)12(16)19-13/h2-6,9H,7-8,17H2,1H3,(H2,16,18,19)
InChIKeyDIVDQXZZQQVIDO-UHFFFAOYSA-N
XLogP1.84
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine (CID 70990563) is 2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine is CC(N)(CCOc1ncc(F)c(N)n1)c1ccccc1.
What is the InChIKey of 2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine?
The InChIKey is DIVDQXZZQQVIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-14(17,10-5-3-2-4-6-10)7-8-20-13-18-9-11(15)12(16)19-13/h2-6,9H,7-8,17H2,1H3,(H2,16,18,19).
What are the key properties of 2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine?
2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine has a molecular weight of 276.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-phenylbutoxy)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 70990563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).