3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol

C13H15FN4O2 — CID 67524050

IUPAC3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol
SMILESNc1ccc(Oc2ccnc(NCCCO)n2)c(F)c1
InChIInChI=1S/C13H15FN4O2/c14-10-8-9(15)2-3-11(10)20-12-4-6-17-13(18-12)16-5-1-7-19/h2-4,6,8,19H,1,5,7,15H2,(H,16,17,18)
InChIKeyDUHDSILHGNJPCR-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.78
Rot. Bonds6

About 3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol

3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 67524050) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol
PubChem CID67524050
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol
SMILESNc1ccc(Oc2ccnc(NCCCO)n2)c(F)c1
InChIInChI=1S/C13H15FN4O2/c14-10-8-9(15)2-3-11(10)20-12-4-6-17-13(18-12)16-5-1-7-19/h2-4,6,8,19H,1,5,7,15H2,(H,16,17,18)
InChIKeyDUHDSILHGNJPCR-UHFFFAOYSA-N
XLogP1.78
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol (CID 67524050) is 3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol is Nc1ccc(Oc2ccnc(NCCCO)n2)c(F)c1.
What is the InChIKey of 3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is DUHDSILHGNJPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c14-10-8-9(15)2-3-11(10)20-12-4-6-17-13(18-12)16-5-1-7-19/h2-4,6,8,19H,1,5,7,15H2,(H,16,17,18).
What are the key properties of 3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol?
3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 278.29 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-amino-2-fluorophenoxy)pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 67524050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).