5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine

C18H16BrN5O2 — CID 75640123

IUPAC5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(OC)c(C2CC(c3ccc(Br)cc3)=Nc3nnnn32)c1
InChIInChI=1S/C18H16BrN5O2/c1-25-13-7-8-17(26-2)14(9-13)16-10-15(11-3-5-12(19)6-4-11)20-18-21-22-23-24(16)18/h3-9,16H,10H2,1-2H3
InChIKeyRSJSWDHHSFTTES-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.57
Rot. Bonds4

About 5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine

5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 75640123) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID75640123
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC Name5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(OC)c(C2CC(c3ccc(Br)cc3)=Nc3nnnn32)c1
InChIInChI=1S/C18H16BrN5O2/c1-25-13-7-8-17(26-2)14(9-13)16-10-15(11-3-5-12(19)6-4-11)20-18-21-22-23-24(16)18/h3-9,16H,10H2,1-2H3
InChIKeyRSJSWDHHSFTTES-UHFFFAOYSA-N
XLogP3.57
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75640097
7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 91899145
7-(2-methoxyphenyl)-5-phenyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75663939
5-(4-bromophenyl)-7-(2-chlorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75637505
5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 4080985
4-[(3S)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039125
(5R,7S)-5-(3-bromophenyl)-7-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667452
3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 4309682
1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7126124
(5R,7S)-7-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136668191
3-(2,5-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86820226
5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole
CID 139528327

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 75640123) is 5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine is COc1ccc(OC)c(C2CC(c3ccc(Br)cc3)=Nc3nnnn32)c1.
What is the InChIKey of 5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is RSJSWDHHSFTTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-25-13-7-8-17(26-2)14(9-13)16-10-15(11-3-5-12(19)6-4-11)20-18-21-22-23-24(16)18/h3-9,16H,10H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine?
5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 414.26 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-7-(2,5-dimethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 75640123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).