4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine

C19H16N6S — CID 166194222

IUPAC4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine
SMILESCc1cc(C)cc(-n2nnnc2Sc2ccnc(-c3ccccc3)n2)c1
InChIInChI=1S/C19H16N6S/c1-13-10-14(2)12-16(11-13)25-19(22-23-24-25)26-17-8-9-20-18(21-17)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyWRZAPQNBRIZESL-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.89
Rot. Bonds4

About 4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine

4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine (PubChem CID 166194222) has the molecular formula C19H16N6S and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine
PubChem CID166194222
Molecular FormulaC19H16N6S
Molecular Weight360.45 g/mol
Exact Mass360.12
IUPAC Name4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine
SMILESCc1cc(C)cc(-n2nnnc2Sc2ccnc(-c3ccccc3)n2)c1
InChIInChI=1S/C19H16N6S/c1-13-10-14(2)12-16(11-13)25-19(22-23-24-25)26-17-8-9-20-18(21-17)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyWRZAPQNBRIZESL-UHFFFAOYSA-N
XLogP3.89
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine?
The IUPAC name of 4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine (CID 166194222) is 4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine.
What is the SMILES notation for 4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine?
The canonical SMILES for 4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine is Cc1cc(C)cc(-n2nnnc2Sc2ccnc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine?
The InChIKey is WRZAPQNBRIZESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6S/c1-13-10-14(2)12-16(11-13)25-19(22-23-24-25)26-17-8-9-20-18(21-17)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine?
4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine has a molecular weight of 360.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylpyrimidine is sourced from PubChem (CID 166194222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).