methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C15H13N5O3 — CID 973385

IUPACmethyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)n2nnnc2N[C@@H]1c1cc2ccccc2o1
InChIInChI=1S/C15H13N5O3/c1-8-12(14(21)22-2)13(16-15-17-18-19-20(8)15)11-7-9-5-3-4-6-10(9)23-11/h3-7,13H,1-2H3,(H,16,17,19)/t13-/m1/s1
InChIKeyOGWZSNCXLMLDJO-CYBMUJFWSA-N
MW311.30 g/mol
LogP1.99
Rot. Bonds2

About methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 973385) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID973385
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Namemethyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)n2nnnc2N[C@@H]1c1cc2ccccc2o1
InChIInChI=1S/C15H13N5O3/c1-8-12(14(21)22-2)13(16-15-17-18-19-20(8)15)11-7-9-5-3-4-6-10(9)23-11/h3-7,13H,1-2H3,(H,16,17,19)/t13-/m1/s1
InChIKeyOGWZSNCXLMLDJO-CYBMUJFWSA-N
XLogP1.99
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 973385) is methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)n2nnnc2N[C@@H]1c1cc2ccccc2o1.
What is the InChIKey of methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is OGWZSNCXLMLDJO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-8-12(14(21)22-2)13(16-15-17-18-19-20(8)15)11-7-9-5-3-4-6-10(9)23-11/h3-7,13H,1-2H3,(H,16,17,19)/t13-/m1/s1.
What are the key properties of methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 973385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).