3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile

C29H27N3O3 — CID 59184663

IUPAC3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Oc2nc(OCc3ccccc3)nc(OCc3ccccc3)c2C(C)C)c1
InChIInChI=1S/C29H27N3O3/c1-20(2)26-27(33-18-22-10-6-4-7-11-22)31-29(34-19-23-12-8-5-9-13-23)32-28(26)35-25-15-21(3)14-24(16-25)17-30/h4-16,20H,18-19H2,1-3H3
InChIKeyRYGXGWRUDUOQKH-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.73
Rot. Bonds9

About 3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile

3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile (PubChem CID 59184663) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile
PubChem CID59184663
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Oc2nc(OCc3ccccc3)nc(OCc3ccccc3)c2C(C)C)c1
InChIInChI=1S/C29H27N3O3/c1-20(2)26-27(33-18-22-10-6-4-7-11-22)31-29(34-19-23-12-8-5-9-13-23)32-28(26)35-25-15-21(3)14-24(16-25)17-30/h4-16,20H,18-19H2,1-3H3
InChIKeyRYGXGWRUDUOQKH-UHFFFAOYSA-N
XLogP6.73
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile (CID 59184663) is 3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile is Cc1cc(C#N)cc(Oc2nc(OCc3ccccc3)nc(OCc3ccccc3)c2C(C)C)c1.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile?
The InChIKey is RYGXGWRUDUOQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-20(2)26-27(33-18-22-10-6-4-7-11-22)31-29(34-19-23-12-8-5-9-13-23)32-28(26)35-25-15-21(3)14-24(16-25)17-30/h4-16,20H,18-19H2,1-3H3.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile?
3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile has a molecular weight of 465.55 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile is sourced from PubChem (CID 59184663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).