2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine

C21H12Cl2N6S — CID 27183279

IUPAC2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine
SMILESClc1cc(Cl)cc(-c2ncc(-c3nnnn3-c3ccccc3)c(-c3cccs3)n2)c1
InChIInChI=1S/C21H12Cl2N6S/c22-14-9-13(10-15(23)11-14)20-24-12-17(19(25-20)18-7-4-8-30-18)21-26-27-28-29(21)16-5-2-1-3-6-16/h1-12H
InChIKeyRCYVXYSVSSMCSS-UHFFFAOYSA-N
MW451.34 g/mol
LogP5.82
Rot. Bonds4

About 2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine

2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine (PubChem CID 27183279) has the molecular formula C21H12Cl2N6S and a molecular weight of 451.34 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine
PubChem CID27183279
Molecular FormulaC21H12Cl2N6S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Name2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine
SMILESClc1cc(Cl)cc(-c2ncc(-c3nnnn3-c3ccccc3)c(-c3cccs3)n2)c1
InChIInChI=1S/C21H12Cl2N6S/c22-14-9-13(10-15(23)11-14)20-24-12-17(19(25-20)18-7-4-8-30-18)21-26-27-28-29(21)16-5-2-1-3-6-16/h1-12H
InChIKeyRCYVXYSVSSMCSS-UHFFFAOYSA-N
XLogP5.82
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.34
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine?
The IUPAC name of 2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine (CID 27183279) is 2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine?
The canonical SMILES for 2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine is Clc1cc(Cl)cc(-c2ncc(-c3nnnn3-c3ccccc3)c(-c3cccs3)n2)c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine?
The InChIKey is RCYVXYSVSSMCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N6S/c22-14-9-13(10-15(23)11-14)20-24-12-17(19(25-20)18-7-4-8-30-18)21-26-27-28-29(21)16-5-2-1-3-6-16/h1-12H.
What are the key properties of 2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine?
2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine has a molecular weight of 451.34 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-5-(1-phenyltetrazol-5-yl)-4-thiophen-2-ylpyrimidine is sourced from PubChem (CID 27183279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).