(5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C18H18BrN5O2 — CID 136667412

IUPAC(5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@H]2C[C@@H](c3cccc(Br)c3)Nc3nnnn32)c1OC
InChIInChI=1S/C18H18BrN5O2/c1-25-16-8-4-7-13(17(16)26-2)15-10-14(11-5-3-6-12(19)9-11)20-18-21-22-23-24(15)18/h3-9,14-15H,10H2,1-2H3,(H,20,21,23)/t14-,15+/m0/s1
InChIKeyKYCHOOSDPJHBKZ-LSDHHAIUSA-N
MW416.28 g/mol
LogP3.60
Rot. Bonds4

About (5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

(5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136667412) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is (5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID136667412
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC Name(5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@H]2C[C@@H](c3cccc(Br)c3)Nc3nnnn32)c1OC
InChIInChI=1S/C18H18BrN5O2/c1-25-16-8-4-7-13(17(16)26-2)15-10-14(11-5-3-6-12(19)9-11)20-18-21-22-23-24(15)18/h3-9,14-15H,10H2,1-2H3,(H,20,21,23)/t14-,15+/m0/s1
InChIKeyKYCHOOSDPJHBKZ-LSDHHAIUSA-N
XLogP3.60
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,7S)-5-(3-bromophenyl)-7-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667452
(5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667416
5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3574576
(5R,7S)-7-(2,3-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667701
(5S,7R)-5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 1278684
5-(3-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3244568
(5R,7S)-5-phenyl-7-(2,3,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135745863
(5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 137144285
(5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667355
7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135732807
(5R,7R)-7-(2-methoxyphenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136790801
5-(3-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 5192987

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 136667412) is (5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is COc1cccc([C@H]2C[C@@H](c3cccc(Br)c3)Nc3nnnn32)c1OC.
What is the InChIKey of (5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is KYCHOOSDPJHBKZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-25-16-8-4-7-13(17(16)26-2)15-10-14(11-5-3-6-12(19)9-11)20-18-21-22-23-24(15)18/h3-9,14-15H,10H2,1-2H3,(H,20,21,23)/t14-,15+/m0/s1.
What are the key properties of (5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
(5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 416.28 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136667412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).