4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile

C20H15N3O2 — CID 67343830

IUPAC4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccccc2)c(-c2ccc(C3OCCO3)cc2)n1
InChIInChI=1S/C20H15N3O2/c21-12-18-22-13-17(14-4-2-1-3-5-14)19(23-18)15-6-8-16(9-7-15)20-24-10-11-25-20/h1-9,13,20H,10-11H2
InChIKeyFOFVQTRBLPWCFP-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.73
Rot. Bonds3

About 4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile

4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile (PubChem CID 67343830) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile
PubChem CID67343830
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccccc2)c(-c2ccc(C3OCCO3)cc2)n1
InChIInChI=1S/C20H15N3O2/c21-12-18-22-13-17(14-4-2-1-3-5-14)19(23-18)15-6-8-16(9-7-15)20-24-10-11-25-20/h1-9,13,20H,10-11H2
InChIKeyFOFVQTRBLPWCFP-UHFFFAOYSA-N
XLogP3.73
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile?
The IUPAC name of 4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile (CID 67343830) is 4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile is N#Cc1ncc(-c2ccccc2)c(-c2ccc(C3OCCO3)cc2)n1.
What is the InChIKey of 4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile?
The InChIKey is FOFVQTRBLPWCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c21-12-18-22-13-17(14-4-2-1-3-5-14)19(23-18)15-6-8-16(9-7-15)20-24-10-11-25-20/h1-9,13,20H,10-11H2.
What are the key properties of 4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile?
4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile has a molecular weight of 329.36 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dioxolan-2-yl)phenyl]-5-phenylpyrimidine-2-carbonitrile is sourced from PubChem (CID 67343830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).