[4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate

C21H17N3O4 — CID 69385160

IUPAC[4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2ccccc2)nc1Oc1cc(C#N)ccc1C
InChIInChI=1S/C21H17N3O4/c1-3-26-21(25)28-18-13-23-19(16-7-5-4-6-8-16)24-20(18)27-17-11-15(12-22)10-9-14(17)2/h4-11,13H,3H2,1-2H3
InChIKeyWMWYQMYZMWNQDO-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.65
Rot. Bonds5

About [4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate

[4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate (PubChem CID 69385160) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is [4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate
PubChem CID69385160
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name[4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2ccccc2)nc1Oc1cc(C#N)ccc1C
InChIInChI=1S/C21H17N3O4/c1-3-26-21(25)28-18-13-23-19(16-7-5-4-6-8-16)24-20(18)27-17-11-15(12-22)10-9-14(17)2/h4-11,13H,3H2,1-2H3
InChIKeyWMWYQMYZMWNQDO-UHFFFAOYSA-N
XLogP4.65
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate?
The IUPAC name of [4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate (CID 69385160) is [4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate.
What is the SMILES notation for [4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate?
The canonical SMILES for [4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate is CCOC(=O)Oc1cnc(-c2ccccc2)nc1Oc1cc(C#N)ccc1C.
What is the InChIKey of [4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate?
The InChIKey is WMWYQMYZMWNQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-3-26-21(25)28-18-13-23-19(16-7-5-4-6-8-16)24-20(18)27-17-11-15(12-22)10-9-14(17)2/h4-11,13H,3H2,1-2H3.
What are the key properties of [4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate?
[4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate has a molecular weight of 375.38 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate is sourced from PubChem (CID 69385160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).