octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C20H26N6O4 — CID 135936370

IUPACoctyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N6O4/c1-3-4-5-6-7-8-13-30-19(27)17-14(2)21-20-22-23-24-25(20)18(17)15-9-11-16(12-10-15)26(28)29/h9-12,18H,3-8,13H2,1-2H3,(H,21,22,24)
InChIKeyXZRDWLCDCUCXCX-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.77
Rot. Bonds10

About octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135936370) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameoctyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135936370
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Nameoctyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N6O4/c1-3-4-5-6-7-8-13-30-19(27)17-14(2)21-20-22-23-24-25(20)18(17)15-9-11-16(12-10-15)26(28)29/h9-12,18H,3-8,13H2,1-2H3,(H,21,22,24)
InChIKeyXZRDWLCDCUCXCX-UHFFFAOYSA-N
XLogP3.77
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 746542
heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954
pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365
heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719959
4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 135633104
pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842919
pentyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842912
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
tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795711
heptyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572491
pentyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135573115
methyl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929

Frequently Asked Questions

What is the IUPAC name of octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135936370) is octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XZRDWLCDCUCXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-3-4-5-6-7-8-13-30-19(27)17-14(2)21-20-22-23-24-25(20)18(17)15-9-11-16(12-10-15)26(28)29/h9-12,18H,3-8,13H2,1-2H3,(H,21,22,24).
What are the key properties of octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135936370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).