ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C15H16BrN5O3 — CID 1178894

IUPACethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(Br)ccc1OC
InChIInChI=1S/C15H16BrN5O3/c1-4-24-14(22)12-8(2)17-15-18-19-20-21(15)13(12)10-7-9(16)5-6-11(10)23-3/h5-7,13H,4H2,1-3H3,(H,17,18,20)/t13-/m0/s1
InChIKeyHSBUQKXDUFGLSP-ZDUSSCGKSA-N
MW394.23 g/mol
LogP2.30
Rot. Bonds4

About ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1178894) has the molecular formula C15H16BrN5O3 and a molecular weight of 394.23 g/mol. Its IUPAC name is ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1178894
Molecular FormulaC15H16BrN5O3
Molecular Weight394.23 g/mol
Exact Mass393.04
IUPAC Nameethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(Br)ccc1OC
InChIInChI=1S/C15H16BrN5O3/c1-4-24-14(22)12-8(2)17-15-18-19-20-21(15)13(12)10-7-9(16)5-6-11(10)23-3/h5-7,13H,4H2,1-3H3,(H,17,18,20)/t13-/m0/s1
InChIKeyHSBUQKXDUFGLSP-ZDUSSCGKSA-N
XLogP2.30
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2976997
ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672344
tert-butyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136823245
propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135880198
propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827215
7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662614
propyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845750
(7S)-7-(5-bromo-2-propoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761516
(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135939877
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
7-(5-bromo-2-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805339
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 ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 1178894) is ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(Br)ccc1OC.
What is the InChIKey of ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HSBUQKXDUFGLSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16BrN5O3/c1-4-24-14(22)12-8(2)17-15-18-19-20-21(15)13(12)10-7-9(16)5-6-11(10)23-3/h5-7,13H,4H2,1-3H3,(H,17,18,20)/t13-/m0/s1.
What are the key properties of ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 394.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1178894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).