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

C13H16N4O2 — CID 67524085

IUPAC3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol
SMILESNc1ccc(Oc2ccnc(NCCCO)n2)cc1
InChIInChI=1S/C13H16N4O2/c14-10-2-4-11(5-3-10)19-12-6-8-16-13(17-12)15-7-1-9-18/h2-6,8,18H,1,7,9,14H2,(H,15,16,17)
InChIKeySZLFFUAFPCHBCE-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.65
Rot. Bonds6

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

3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 67524085) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol
PubChem CID67524085
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol
SMILESNc1ccc(Oc2ccnc(NCCCO)n2)cc1
InChIInChI=1S/C13H16N4O2/c14-10-2-4-11(5-3-10)19-12-6-8-16-13(17-12)15-7-1-9-18/h2-6,8,18H,1,7,9,14H2,(H,15,16,17)
InChIKeySZLFFUAFPCHBCE-UHFFFAOYSA-N
XLogP1.65
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol (CID 67524085) is 3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol is Nc1ccc(Oc2ccnc(NCCCO)n2)cc1.
What is the InChIKey of 3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is SZLFFUAFPCHBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-10-2-4-11(5-3-10)19-12-6-8-16-13(17-12)15-7-1-9-18/h2-6,8,18H,1,7,9,14H2,(H,15,16,17).
What are the key properties of 3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol?
3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 260.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-aminophenoxy)pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 67524085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).