methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C16H19N5O4 — CID 136776573

IUPACmethyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OC)=C(CC)Nc3nnnn32)ccc1O
InChIInChI=1S/C16H19N5O4/c1-4-10-13(15(23)24-3)14(21-16(17-10)18-19-20-21)9-6-7-11(22)12(8-9)25-5-2/h6-8,14,22H,4-5H2,1-3H3,(H,17,18,20)/t14-/m0/s1
InChIKeyCBJUHFZBKPPYHR-AWEZNQCLSA-N
MW345.36 g/mol
LogP1.63
Rot. Bonds5

About methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136776573) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136776573
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Namemethyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OC)=C(CC)Nc3nnnn32)ccc1O
InChIInChI=1S/C16H19N5O4/c1-4-10-13(15(23)24-3)14(21-16(17-10)18-19-20-21)9-6-7-11(22)12(8-9)25-5-2/h6-8,14,22H,4-5H2,1-3H3,(H,17,18,20)/t14-/m0/s1
InChIKeyCBJUHFZBKPPYHR-AWEZNQCLSA-N
XLogP1.63
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (7S)-7-(3,4-dimethoxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776543
methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776577
(7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1289989
9-(3-ethoxy-4-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135731938
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 694084
1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135826486
7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4244288
methyl 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826478
ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135771649
methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 651477
7-(3,4-diethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805284
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075992

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136776573) is methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc([C@H]2C(C(=O)OC)=C(CC)Nc3nnnn32)ccc1O.
What is the InChIKey of methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is CBJUHFZBKPPYHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-4-10-13(15(23)24-3)14(21-16(17-10)18-19-20-21)9-6-7-11(22)12(8-9)25-5-2/h6-8,14,22H,4-5H2,1-3H3,(H,17,18,20)/t14-/m0/s1.
What are the key properties of methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136776573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).