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

C23H23N7O3 — CID 18916982

IUPAC3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)cc1Oc1nc(Oc2cccc(C3=NCCN3C)c2)nc(N)c1N
InChIInChI=1S/C23H23N7O3/c1-3-31-17-8-7-14(13-24)11-18(17)33-22-19(25)20(26)28-23(29-22)32-16-6-4-5-15(12-16)21-27-9-10-30(21)2/h4-8,11-12H,3,9-10,25H2,1-2H3,(H2,26,28,29)
InChIKeyOXMANQQFWORDDO-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.19
Rot. Bonds7

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

3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-ethoxybenzonitrile (PubChem CID 18916982) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 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-ethoxybenzonitrile.

Molecular Properties

Compound Name3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-ethoxybenzonitrile
PubChem CID18916982
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)cc1Oc1nc(Oc2cccc(C3=NCCN3C)c2)nc(N)c1N
InChIInChI=1S/C23H23N7O3/c1-3-31-17-8-7-14(13-24)11-18(17)33-22-19(25)20(26)28-23(29-22)32-16-6-4-5-15(12-16)21-27-9-10-30(21)2/h4-8,11-12H,3,9-10,25H2,1-2H3,(H2,26,28,29)
InChIKeyOXMANQQFWORDDO-UHFFFAOYSA-N
XLogP3.19
TPSA144.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.19
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-ethoxybenzonitrile?
The IUPAC name of 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-ethoxybenzonitrile (CID 18916982) is 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-ethoxybenzonitrile.
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-ethoxybenzonitrile?
The canonical SMILES for 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-ethoxybenzonitrile is CCOc1ccc(C#N)cc1Oc1nc(Oc2cccc(C3=NCCN3C)c2)nc(N)c1N.
What is the InChIKey of 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-ethoxybenzonitrile?
The InChIKey is OXMANQQFWORDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-3-31-17-8-7-14(13-24)11-18(17)33-22-19(25)20(26)28-23(29-22)32-16-6-4-5-15(12-16)21-27-9-10-30(21)2/h4-8,11-12H,3,9-10,25H2,1-2H3,(H2,26,28,29).
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-ethoxybenzonitrile?
3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-ethoxybenzonitrile has a molecular weight of 445.48 g/mol, XLogP of 3.19, 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-ethoxybenzonitrile is sourced from PubChem (CID 18916982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).