4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine

C17H12N2O2 — CID 1477775

IUPAC4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C17H12N2O2/c1-2-4-12(5-3-1)17-18-9-8-14(19-17)13-6-7-15-16(10-13)21-11-20-15/h1-10H,11H2
InChIKeyDXPSVPVEHGUOPA-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.54
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine

4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine (PubChem CID 1477775) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine
PubChem CID1477775
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C17H12N2O2/c1-2-4-12(5-3-1)17-18-9-8-14(19-17)13-6-7-15-16(10-13)21-11-20-15/h1-10H,11H2
InChIKeyDXPSVPVEHGUOPA-UHFFFAOYSA-N
XLogP3.54
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine (CID 1477775) is 4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine is c1ccc(-c2nccc(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine?
The InChIKey is DXPSVPVEHGUOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-2-4-12(5-3-1)17-18-9-8-14(19-17)13-6-7-15-16(10-13)21-11-20-15/h1-10H,11H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine?
4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine has a molecular weight of 276.30 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-phenylpyrimidine is sourced from PubChem (CID 1477775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).