5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C19H16F3N5O2 — CID 4163655

IUPAC5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)n3nnnc3N2)cc1OC
InChIInChI=1S/C19H16F3N5O2/c1-28-16-8-5-12(9-17(16)29-2)14-10-15(27-18(23-14)24-25-26-27)11-3-6-13(7-4-11)19(20,21)22/h3-10,15H,1-2H3,(H,23,24,26)
InChIKeyBQLQPWFIAWAGLR-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.77
Rot. Bonds4

About 5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine

5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 4163655) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID4163655
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)n3nnnc3N2)cc1OC
InChIInChI=1S/C19H16F3N5O2/c1-28-16-8-5-12(9-17(16)29-2)14-10-15(27-18(23-14)24-25-26-27)11-3-6-13(7-4-11)19(20,21)22/h3-10,15H,1-2H3,(H,23,24,26)
InChIKeyBQLQPWFIAWAGLR-UHFFFAOYSA-N
XLogP3.77
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3155612
(7S)-5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 1088421
7-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-pyridin-4-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 135877315
5-[5-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenol
CID 3551894
(7S)-5-(4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 135603085
(7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136852417
(7S)-5-thiophen-2-yl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 135837033
5-(4-methylphenyl)-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 135823275
7-(4-bromophenyl)-5-(3,4-dimethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4188889
5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3525349
(7R)-5-(4-methoxyphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 686428
5-(3-methoxyphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 661596

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 4163655) is 5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine is COc1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)n3nnnc3N2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is BQLQPWFIAWAGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-28-16-8-5-12(9-17(16)29-2)14-10-15(27-18(23-14)24-25-26-27)11-3-6-13(7-4-11)19(20,21)22/h3-10,15H,1-2H3,(H,23,24,26).
What are the key properties of 5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 403.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4163655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).