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

C22H21N7O3 — CID 18916997

IUPAC3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1Oc1nc(Oc2cccc(C3=NCCN3C)c2)nc(N)c1N
InChIInChI=1S/C22H21N7O3/c1-29-9-8-26-20(29)14-4-3-5-15(11-14)31-22-27-19(25)18(24)21(28-22)32-17-10-13(12-23)6-7-16(17)30-2/h3-7,10-11H,8-9,24H2,1-2H3,(H2,25,27,28)
InChIKeyFXIOJFCERCXDCO-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.80
Rot. Bonds6

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

3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-methoxybenzonitrile (PubChem CID 18916997) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 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-methoxybenzonitrile.

Molecular Properties

Compound Name3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-methoxybenzonitrile
PubChem CID18916997
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1Oc1nc(Oc2cccc(C3=NCCN3C)c2)nc(N)c1N
InChIInChI=1S/C22H21N7O3/c1-29-9-8-26-20(29)14-4-3-5-15(11-14)31-22-27-19(25)18(24)21(28-22)32-17-10-13(12-23)6-7-16(17)30-2/h3-7,10-11H,8-9,24H2,1-2H3,(H2,25,27,28)
InChIKeyFXIOJFCERCXDCO-UHFFFAOYSA-N
XLogP2.80
TPSA144.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.80
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-methoxybenzonitrile?
The IUPAC name of 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-methoxybenzonitrile (CID 18916997) is 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-methoxybenzonitrile.
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-methoxybenzonitrile?
The canonical SMILES for 3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-methoxybenzonitrile is COc1ccc(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-methoxybenzonitrile?
The InChIKey is FXIOJFCERCXDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-29-9-8-26-20(29)14-4-3-5-15(11-14)31-22-27-19(25)18(24)21(28-22)32-17-10-13(12-23)6-7-16(17)30-2/h3-7,10-11H,8-9,24H2,1-2H3,(H2,25,27,28).
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-methoxybenzonitrile?
3-[5,6-diamino-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-methoxybenzonitrile has a molecular weight of 431.46 g/mol, XLogP of 2.80, 6 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-methoxybenzonitrile is sourced from PubChem (CID 18916997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).