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

C18H23N5O3 — CID 136853917

About 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136853917) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136853917
• Molecular Formula: C18H23N5O3
• Molecular Weight: 357.41 g/mol
• Exact Mass: 357.18
• IUPAC Name: 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1ccccc1[C@H]1C(C(=O)OCCC(C)C)=C(C)Nc2nnnn21
• InChI: InChI=1S/C18H23N5O3/c1-11(2)9-10-26-17(24)15-12(3)19-18-20-21-22-23(18)16(15)13-7-5-6-8-14(13)25-4/h5-8,11,16H,9-10H2,1-4H3,(H,19,20,22)/t16-/m0/s1
• InChIKey: NDGUVTRAFXPFGY-INIZCTEOSA-N
• XLogP: 2.56
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.41
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136853917) is 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1ccccc1[C@H]1C(C(=O)OCCC(C)C)=C(C)Nc2nnnn21.

What is the InChIKey of 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is NDGUVTRAFXPFGY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11(2)9-10-26-17(24)15-12(3)19-18-20-21-22-23(18)16(15)13-7-5-6-8-14(13)25-4/h5-8,11,16H,9-10H2,1-4H3,(H,19,20,22)/t16-/m0/s1.

What are the key properties of 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl (7S)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136853917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).