(7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C17H14BrN5O — CID 136852403

IUPAC(7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2=C[C@@H](c3ccc(Br)cc3)n3nnnc3N2)c1
InChIInChI=1S/C17H14BrN5O/c1-24-14-4-2-3-12(9-14)15-10-16(11-5-7-13(18)8-6-11)23-17(19-15)20-21-22-23/h2-10,16H,1H3,(H,19,20,22)/t16-/m0/s1
InChIKeyGESJJOHYEJREFQ-INIZCTEOSA-N
MW384.24 g/mol
LogP3.50
Rot. Bonds3

About (7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

(7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136852403) has the molecular formula C17H14BrN5O and a molecular weight of 384.24 g/mol. Its IUPAC name is (7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID136852403
Molecular FormulaC17H14BrN5O
Molecular Weight384.24 g/mol
Exact Mass383.04
IUPAC Name(7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2=C[C@@H](c3ccc(Br)cc3)n3nnnc3N2)c1
InChIInChI=1S/C17H14BrN5O/c1-24-14-4-2-3-12(9-14)15-10-16(11-5-7-13(18)8-6-11)23-17(19-15)20-21-22-23/h2-10,16H,1H3,(H,19,20,22)/t16-/m0/s1
InChIKeyGESJJOHYEJREFQ-INIZCTEOSA-N
XLogP3.50
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-methoxyphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 661596
(7S)-7-(3-fluorophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136742955
7-(4-bromophenyl)-5-(3,4-dimethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4188889
(7R)-5-(3-bromophenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 1251261
(7S)-5-(4-fluorophenyl)-7-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 950889
7-(2,4-dichlorophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3796566
(7R)-5-(4-methoxyphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 686428
5-(4-ethylphenyl)-7-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4121049
4-[(7R)-5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 1327404
4-[5-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 2921747
(7S)-7-(2,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 675369
(7S)-7-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2222407

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 136852403) is (7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is COc1cccc(C2=C[C@@H](c3ccc(Br)cc3)n3nnnc3N2)c1.
What is the InChIKey of (7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is GESJJOHYEJREFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14BrN5O/c1-24-14-4-2-3-12(9-14)15-10-16(11-5-7-13(18)8-6-11)23-17(19-15)20-21-22-23/h2-10,16H,1H3,(H,19,20,22)/t16-/m0/s1.
What are the key properties of (7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
(7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 384.24 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-bromophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136852403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).