5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one

C24H20N6O3 — CID 155387182

IUPAC5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(Nc3ncc(-c4ncccn4)c(NC(CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C24H20N6O3/c31-13-20(15-5-2-1-3-6-15)29-22-19(21-25-9-4-10-26-21)12-27-24(30-22)28-17-7-8-18-16(11-17)14-33-23(18)32/h1-12,20,31H,13-14H2,(H2,27,28,29,30)
InChIKeyOTCPKWAMZMECHW-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.49
Rot. Bonds7

About 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one

5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one (PubChem CID 155387182) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
PubChem CID155387182
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(Nc3ncc(-c4ncccn4)c(NC(CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C24H20N6O3/c31-13-20(15-5-2-1-3-6-15)29-22-19(21-25-9-4-10-26-21)12-27-24(30-22)28-17-7-8-18-16(11-17)14-33-23(18)32/h1-12,20,31H,13-14H2,(H2,27,28,29,30)
InChIKeyOTCPKWAMZMECHW-UHFFFAOYSA-N
XLogP3.49
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one (CID 155387182) is 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one is O=C1OCc2cc(Nc3ncc(-c4ncccn4)c(NC(CO)c4ccccc4)n3)ccc21.
What is the InChIKey of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one?
The InChIKey is OTCPKWAMZMECHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c31-13-20(15-5-2-1-3-6-15)29-22-19(21-25-9-4-10-26-21)12-27-24(30-22)28-17-7-8-18-16(11-17)14-33-23(18)32/h1-12,20,31H,13-14H2,(H2,27,28,29,30).
What are the key properties of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one?
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one has a molecular weight of 440.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 155387182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).