3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile

C27H23N7O3 — CID 18916844

IUPAC3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile
SMILESCN1CCN=C1c1cccc(Oc2nc(N)c(N)c(Oc3cc(C#N)ccc3Oc3ccccc3)n2)c1
InChIInChI=1S/C27H23N7O3/c1-34-13-12-31-25(34)18-6-5-9-20(15-18)36-27-32-24(30)23(29)26(33-27)37-22-14-17(16-28)10-11-21(22)35-19-7-3-2-4-8-19/h2-11,14-15H,12-13,29H2,1H3,(H2,30,32,33)
InChIKeyBIBZXNMDJQQHKN-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.58
Rot. Bonds7

About 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile

3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile (PubChem CID 18916844) has the molecular formula C27H23N7O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile.

Molecular Properties

Compound Name3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile
PubChem CID18916844
Molecular FormulaC27H23N7O3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile
SMILESCN1CCN=C1c1cccc(Oc2nc(N)c(N)c(Oc3cc(C#N)ccc3Oc3ccccc3)n2)c1
InChIInChI=1S/C27H23N7O3/c1-34-13-12-31-25(34)18-6-5-9-20(15-18)36-27-32-24(30)23(29)26(33-27)37-22-14-17(16-28)10-11-21(22)35-19-7-3-2-4-8-19/h2-11,14-15H,12-13,29H2,1H3,(H2,30,32,33)
InChIKeyBIBZXNMDJQQHKN-UHFFFAOYSA-N
XLogP4.58
TPSA144.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile?
The IUPAC name of 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile (CID 18916844) is 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile.
What is the SMILES notation for 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile?
The canonical SMILES for 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile is CN1CCN=C1c1cccc(Oc2nc(N)c(N)c(Oc3cc(C#N)ccc3Oc3ccccc3)n2)c1.
What is the InChIKey of 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile?
The InChIKey is BIBZXNMDJQQHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3/c1-34-13-12-31-25(34)18-6-5-9-20(15-18)36-27-32-24(30)23(29)26(33-27)37-22-14-17(16-28)10-11-21(22)35-19-7-3-2-4-8-19/h2-11,14-15H,12-13,29H2,1H3,(H2,30,32,33).
What are the key properties of 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile?
3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile has a molecular weight of 493.53 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-phenoxybenzonitrile is sourced from PubChem (CID 18916844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).