5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol

C19H19ClN4O3 — CID 118559241

IUPAC5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
SMILESCc1c(Cl)cccc1-c1cc(NCCc2cc(O)c(O)c(O)c2)nc(N)n1
InChIInChI=1S/C19H19ClN4O3/c1-10-12(3-2-4-13(10)20)14-9-17(24-19(21)23-14)22-6-5-11-7-15(25)18(27)16(26)8-11/h2-4,7-9,25-27H,5-6H2,1H3,(H3,21,22,23,24)
InChIKeyOIUXGLTZWWKOJD-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.46
Rot. Bonds5

About 5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol

5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol (PubChem CID 118559241) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
PubChem CID118559241
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
SMILESCc1c(Cl)cccc1-c1cc(NCCc2cc(O)c(O)c(O)c2)nc(N)n1
InChIInChI=1S/C19H19ClN4O3/c1-10-12(3-2-4-13(10)20)14-9-17(24-19(21)23-14)22-6-5-11-7-15(25)18(27)16(26)8-11/h2-4,7-9,25-27H,5-6H2,1H3,(H3,21,22,23,24)
InChIKeyOIUXGLTZWWKOJD-UHFFFAOYSA-N
XLogP3.46
TPSA124.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol?
The IUPAC name of 5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol (CID 118559241) is 5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol is Cc1c(Cl)cccc1-c1cc(NCCc2cc(O)c(O)c(O)c2)nc(N)n1.
What is the InChIKey of 5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol?
The InChIKey is OIUXGLTZWWKOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-10-12(3-2-4-13(10)20)14-9-17(24-19(21)23-14)22-6-5-11-7-15(25)18(27)16(26)8-11/h2-4,7-9,25-27H,5-6H2,1H3,(H3,21,22,23,24).
What are the key properties of 5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol?
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol has a molecular weight of 386.84 g/mol, XLogP of 3.46, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol is sourced from PubChem (CID 118559241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).