2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C15H15ClFN5O3 — CID 136776769

IUPAC2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C15H15ClFN5O3/c1-8-11(14(23)25-7-6-24-2)13(22-15(18-8)19-20-21-22)9-4-3-5-10(16)12(9)17/h3-5,13H,6-7H2,1-2H3,(H,18,19,21)/t13-/m0/s1
InChIKeyPYZVHEJGOSKXEN-ZDUSSCGKSA-N
MW367.77 g/mol
LogP1.94
Rot. Bonds5

About 2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136776769) has the molecular formula C15H15ClFN5O3 and a molecular weight of 367.77 g/mol. Its IUPAC name is 2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136776769
Molecular FormulaC15H15ClFN5O3
Molecular Weight367.77 g/mol
Exact Mass367.08
IUPAC Name2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C15H15ClFN5O3/c1-8-11(14(23)25-7-6-24-2)13(22-15(18-8)19-20-21-22)9-4-3-5-10(16)12(9)17/h3-5,13H,6-7H2,1-2H3,(H,18,19,21)/t13-/m0/s1
InChIKeyPYZVHEJGOSKXEN-ZDUSSCGKSA-N
XLogP1.94
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.77
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (7S)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776670
2-methoxyethyl (7R)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135814915
octyl (7S)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719855
octyl 7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936355
2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135849413
2-methoxyethyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633137
heptyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572491
methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135740607
2-methoxyethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633114
propyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845750
2-methoxyethyl (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776632
2-methoxyethyl 7-(4-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633145

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136776769) is 2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of 2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is PYZVHEJGOSKXEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15ClFN5O3/c1-8-11(14(23)25-7-6-24-2)13(22-15(18-8)19-20-21-22)9-4-3-5-10(16)12(9)17/h3-5,13H,6-7H2,1-2H3,(H,18,19,21)/t13-/m0/s1.
What are the key properties of 2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 367.77 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136776769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).