4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol

C12H13FN4O — CID 80798211

IUPAC4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol
SMILESNc1ncc(F)c(NCCc2ccc(O)cc2)n1
InChIInChI=1S/C12H13FN4O/c13-10-7-16-12(14)17-11(10)15-6-5-8-1-3-9(18)4-2-8/h1-4,7,18H,5-6H2,(H3,14,15,16,17)
InChIKeyBJHCAKXRBNABMS-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.56
Rot. Bonds4

About 4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol

4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol (PubChem CID 80798211) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol
PubChem CID80798211
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol
SMILESNc1ncc(F)c(NCCc2ccc(O)cc2)n1
InChIInChI=1S/C12H13FN4O/c13-10-7-16-12(14)17-11(10)15-6-5-8-1-3-9(18)4-2-8/h1-4,7,18H,5-6H2,(H3,14,15,16,17)
InChIKeyBJHCAKXRBNABMS-UHFFFAOYSA-N
XLogP1.56
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol?
The IUPAC name of 4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol (CID 80798211) is 4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol?
The canonical SMILES for 4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol is Nc1ncc(F)c(NCCc2ccc(O)cc2)n1.
What is the InChIKey of 4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol?
The InChIKey is BJHCAKXRBNABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-10-7-16-12(14)17-11(10)15-6-5-8-1-3-9(18)4-2-8/h1-4,7,18H,5-6H2,(H3,14,15,16,17).
What are the key properties of 4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol?
4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol has a molecular weight of 248.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol is sourced from PubChem (CID 80798211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).