2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol

C16H20ClIN4O3 — CID 25003002

IUPAC2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol
SMILESCC(C)c1cc(Cl)c(I)cc1Oc1cnc(NC(CO)CO)nc1N
InChIInChI=1S/C16H20ClIN4O3/c1-8(2)10-3-11(17)12(18)4-13(10)25-14-5-20-16(22-15(14)19)21-9(6-23)7-24/h3-5,8-9,23-24H,6-7H2,1-2H3,(H3,19,20,21,22)
InChIKeySLFZPPMDQIQXGW-UHFFFAOYSA-N
MW478.72 g/mol
LogP3.00
Rot. Bonds7

About 2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol

2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol (PubChem CID 25003002) has the molecular formula C16H20ClIN4O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol
PubChem CID25003002
Molecular FormulaC16H20ClIN4O3
Molecular Weight478.72 g/mol
Exact Mass478.03
IUPAC Name2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol
SMILESCC(C)c1cc(Cl)c(I)cc1Oc1cnc(NC(CO)CO)nc1N
InChIInChI=1S/C16H20ClIN4O3/c1-8(2)10-3-11(17)12(18)4-13(10)25-14-5-20-16(22-15(14)19)21-9(6-23)7-24/h3-5,8-9,23-24H,6-7H2,1-2H3,(H3,19,20,21,22)
InChIKeySLFZPPMDQIQXGW-UHFFFAOYSA-N
XLogP3.00
TPSA113.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.72
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol (CID 25003002) is 2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol is CC(C)c1cc(Cl)c(I)cc1Oc1cnc(NC(CO)CO)nc1N.
What is the InChIKey of 2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol?
The InChIKey is SLFZPPMDQIQXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClIN4O3/c1-8(2)10-3-11(17)12(18)4-13(10)25-14-5-20-16(22-15(14)19)21-9(6-23)7-24/h3-5,8-9,23-24H,6-7H2,1-2H3,(H3,19,20,21,22).
What are the key properties of 2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol?
2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol has a molecular weight of 478.72 g/mol, XLogP of 3.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 25003002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).