propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C18H22BrN5O3 — CID 135880198

IUPACpropyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(Br)ccc1OCCC
InChIInChI=1S/C18H22BrN5O3/c1-4-8-26-14-7-6-12(19)10-13(14)16-15(17(25)27-9-5-2)11(3)20-18-21-22-23-24(16)18/h6-7,10,16H,4-5,8-9H2,1-3H3,(H,20,21,23)/t16-/m1/s1
InChIKeyZCZNSMDMXDRMQS-MRXNPFEDSA-N
MW436.31 g/mol
LogP3.47
Rot. Bonds7

About propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135880198) has the molecular formula C18H22BrN5O3 and a molecular weight of 436.31 g/mol. Its IUPAC name is propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135880198
Molecular FormulaC18H22BrN5O3
Molecular Weight436.31 g/mol
Exact Mass435.09
IUPAC Namepropyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(Br)ccc1OCCC
InChIInChI=1S/C18H22BrN5O3/c1-4-8-26-14-7-6-12(19)10-13(14)16-15(17(25)27-9-5-2)11(3)20-18-21-22-23-24(16)18/h6-7,10,16H,4-5,8-9H2,1-3H3,(H,20,21,23)/t16-/m1/s1
InChIKeyZCZNSMDMXDRMQS-MRXNPFEDSA-N
XLogP3.47
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827215
ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1178894
(7S)-7-(5-bromo-2-propoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761516
ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672344
7-(5-bromo-2-propoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4172911
(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135939877
propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695656
methyl 7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2976997
(7R)-5-methyl-7-(2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845761
7-(5-bromo-2-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805339
propyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845750
7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827221

Frequently Asked Questions

What is the IUPAC name of propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135880198) is propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(Br)ccc1OCCC.
What is the InChIKey of propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZCZNSMDMXDRMQS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22BrN5O3/c1-4-8-26-14-7-6-12(19)10-13(14)16-15(17(25)27-9-5-2)11(3)20-18-21-22-23-24(16)18/h6-7,10,16H,4-5,8-9H2,1-3H3,(H,20,21,23)/t16-/m1/s1.
What are the key properties of propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 436.31 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135880198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).