2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol

C15H20BrN5O3 — CID 148823744

IUPAC2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol
SMILESCC(C)c1cnc(Br)cc1Oc1cnc(NC(CO)CO)nc1N
InChIInChI=1S/C15H20BrN5O3/c1-8(2)10-4-18-13(16)3-11(10)24-12-5-19-15(21-14(12)17)20-9(6-22)7-23/h3-5,8-9,22-23H,6-7H2,1-2H3,(H3,17,19,20,21)
InChIKeyOSHJDJRUKMFRDG-UHFFFAOYSA-N
MW398.26 g/mol
LogP1.90
Rot. Bonds7

About 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol

2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol (PubChem CID 148823744) has the molecular formula C15H20BrN5O3 and a molecular weight of 398.26 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol
PubChem CID148823744
Molecular FormulaC15H20BrN5O3
Molecular Weight398.26 g/mol
Exact Mass397.07
IUPAC Name2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol
SMILESCC(C)c1cnc(Br)cc1Oc1cnc(NC(CO)CO)nc1N
InChIInChI=1S/C15H20BrN5O3/c1-8(2)10-4-18-13(16)3-11(10)24-12-5-19-15(21-14(12)17)20-9(6-22)7-23/h3-5,8-9,22-23H,6-7H2,1-2H3,(H3,17,19,20,21)
InChIKeyOSHJDJRUKMFRDG-UHFFFAOYSA-N
XLogP1.90
TPSA126.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol (CID 148823744) is 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol is CC(C)c1cnc(Br)cc1Oc1cnc(NC(CO)CO)nc1N.
What is the InChIKey of 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol?
The InChIKey is OSHJDJRUKMFRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O3/c1-8(2)10-4-18-13(16)3-11(10)24-12-5-19-15(21-14(12)17)20-9(6-22)7-23/h3-5,8-9,22-23H,6-7H2,1-2H3,(H3,17,19,20,21).
What are the key properties of 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol?
2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol has a molecular weight of 398.26 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 148823744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).