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

C17H23IN4O4 — CID 24883277

IUPAC2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol
SMILESCOc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIInChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22)
InChIKeyPAYROHWFGZADBR-UHFFFAOYSA-N
MW474.30 g/mol
LogP2.35
Rot. Bonds8

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

2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol (PubChem CID 24883277) has the molecular formula C17H23IN4O4 and a molecular weight of 474.30 g/mol. Its IUPAC name is 2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol
PubChem CID24883277
Molecular FormulaC17H23IN4O4
Molecular Weight474.30 g/mol
Exact Mass474.08
IUPAC Name2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol
SMILESCOc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIInChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22)
InChIKeyPAYROHWFGZADBR-UHFFFAOYSA-N
XLogP2.35
TPSA122.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Methoxy-2-(propan-2-yl)phenoxy)pyrimidine-2,4-diamine
CID 16117816
5-(5-Iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine
CID 15953802
5-[(2-Methoxy-5-pentoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 490567
5-(5-(Hexyloxy)-2-methoxybenzyl)pyrimidine-2,4-diamine
CID 490568
5-[(5-Heptoxy-2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 490569
4-(2,4-Diamino-pyrimidin-5-yloxy)-2-iodo-5-isopropyl-phenol
CID 15953864
5-(5-Ethynyl-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine
CID 16119573
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-4-amine
CID 44573245
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
CID 44573247
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 44573248
2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CID 44573287
N-[2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethyl]acetamide
CID 44573288

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol (CID 24883277) is 2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol is COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I.
What is the InChIKey of 2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol?
The InChIKey is PAYROHWFGZADBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22).
What are the key properties of 2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol?
2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol has a molecular weight of 474.30 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 24883277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).