7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C17H15BrFN5O — CID 135732807

IUPAC7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2CC(c3cc(Br)ccc3F)n3nnnc3N2)c1
InChIInChI=1S/C17H15BrFN5O/c1-25-12-4-2-3-10(7-12)15-9-16(24-17(20-15)21-22-23-24)13-8-11(18)5-6-14(13)19/h2-8,15-16H,9H2,1H3,(H,20,21,23)
InChIKeyFCVPOSOXKVNTLG-UHFFFAOYSA-N
MW404.24 g/mol
LogP3.73
Rot. Bonds3

About 7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 135732807) has the molecular formula C17H15BrFN5O and a molecular weight of 404.24 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID135732807
Molecular FormulaC17H15BrFN5O
Molecular Weight404.24 g/mol
Exact Mass403.04
IUPAC Name7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2CC(c3cc(Br)ccc3F)n3nnnc3N2)c1
InChIInChI=1S/C17H15BrFN5O/c1-25-12-4-2-3-10(7-12)15-9-16(24-17(20-15)21-22-23-24)13-8-11(18)5-6-14(13)19/h2-8,15-16H,9H2,1H3,(H,20,21,23)
InChIKeyFCVPOSOXKVNTLG-UHFFFAOYSA-N
XLogP3.73
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135950841
(5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136664084
(5R,7S)-5-(3-bromophenyl)-7-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667452
7-(3-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 4125733
5-(3-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 5192987
(5R,7R)-5-(3-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136664146
(5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667412
(5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667416
5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 2970019
(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135774870
(5R,7R)-7-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135830501
7-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135652312

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 135732807) is 7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is COc1cccc(C2CC(c3cc(Br)ccc3F)n3nnnc3N2)c1.
What is the InChIKey of 7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is FCVPOSOXKVNTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5O/c1-25-12-4-2-3-10(7-12)15-9-16(24-17(20-15)21-22-23-24)13-8-11(18)5-6-14(13)19/h2-8,15-16H,9H2,1H3,(H,20,21,23).
What are the key properties of 7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 404.24 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135732807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).