4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile

C20H15BrN6O3 — CID 155928853

IUPAC4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile
SMILESCc1cc(C#N)c(O)c(CO)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIInChI=1S/C20H15BrN6O3/c1-10-6-12(8-23)16(29)14(9-28)17(10)30-19-15(21)18(24)26-20(27-19)25-13-4-2-11(7-22)3-5-13/h2-6,28-29H,9H2,1H3,(H3,24,25,26,27)
InChIKeyXLUPXDXSGADNSN-UHFFFAOYSA-N
MW467.28 g/mol
LogP3.61
Rot. Bonds5

About 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile

4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile (PubChem CID 155928853) has the molecular formula C20H15BrN6O3 and a molecular weight of 467.28 g/mol. Its IUPAC name is 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile
PubChem CID155928853
Molecular FormulaC20H15BrN6O3
Molecular Weight467.28 g/mol
Exact Mass466.04
IUPAC Name4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile
SMILESCc1cc(C#N)c(O)c(CO)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIInChI=1S/C20H15BrN6O3/c1-10-6-12(8-23)16(29)14(9-28)17(10)30-19-15(21)18(24)26-20(27-19)25-13-4-2-11(7-22)3-5-13/h2-6,28-29H,9H2,1H3,(H3,24,25,26,27)
InChIKeyXLUPXDXSGADNSN-UHFFFAOYSA-N
XLogP3.61
TPSA161.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.28
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile?
The IUPAC name of 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile (CID 155928853) is 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile.
What is the SMILES notation for 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile?
The canonical SMILES for 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile is Cc1cc(C#N)c(O)c(CO)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br.
What is the InChIKey of 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile?
The InChIKey is XLUPXDXSGADNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN6O3/c1-10-6-12(8-23)16(29)14(9-28)17(10)30-19-15(21)18(24)26-20(27-19)25-13-4-2-11(7-22)3-5-13/h2-6,28-29H,9H2,1H3,(H3,24,25,26,27).
What are the key properties of 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile?
4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile has a molecular weight of 467.28 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile is sourced from PubChem (CID 155928853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).