benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C19H16BrN5O2 — CID 136674580

IUPACbenzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Br)cc2)n2nnnc2N1
InChIInChI=1S/C19H16BrN5O2/c1-12-16(18(26)27-11-13-5-3-2-4-6-13)17(14-7-9-15(20)10-8-14)25-19(21-12)22-23-24-25/h2-10,17H,11H2,1H3,(H,21,22,24)/t17-/m0/s1
InChIKeyHIWBJNWYVIZOJL-KRWDZBQOSA-N
MW426.27 g/mol
LogP3.47
Rot. Bonds4

About benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136674580) has the molecular formula C19H16BrN5O2 and a molecular weight of 426.27 g/mol. Its IUPAC name is benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136674580
Molecular FormulaC19H16BrN5O2
Molecular Weight426.27 g/mol
Exact Mass425.05
IUPAC Namebenzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Br)cc2)n2nnnc2N1
InChIInChI=1S/C19H16BrN5O2/c1-12-16(18(26)27-11-13-5-3-2-4-6-13)17(14-7-9-15(20)10-8-14)25-19(21-12)22-23-24-25/h2-10,17H,11H2,1H3,(H,21,22,24)/t17-/m0/s1
InChIKeyHIWBJNWYVIZOJL-KRWDZBQOSA-N
XLogP3.47
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 7-(4-ethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795738
benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135935636
benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135959947
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
propyl 5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4535741
[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone
CID 146020989
benzyl 7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826689
2-methoxyethyl (7R)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135814915
benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827304
1-[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 5017425
benzyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826514

Frequently Asked Questions

What is the IUPAC name of benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136674580) is benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Br)cc2)n2nnnc2N1.
What is the InChIKey of benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HIWBJNWYVIZOJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16BrN5O2/c1-12-16(18(26)27-11-13-5-3-2-4-6-13)17(14-7-9-15(20)10-8-14)25-19(21-12)22-23-24-25/h2-10,17H,11H2,1H3,(H,21,22,24)/t17-/m0/s1.
What are the key properties of benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 426.27 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136674580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).