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

C16H18N6O4 — CID 135795711

IUPACtert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc([N+](=O)[O-])cc2)n2nnnc2N1
InChIInChI=1S/C16H18N6O4/c1-9-12(14(23)26-16(2,3)4)13(21-15(17-9)18-19-20-21)10-5-7-11(8-6-10)22(24)25/h5-8,13H,1-4H3,(H,17,18,20)
InChIKeyWCFUHOYDFYGJCP-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.21
Rot. Bonds3

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

tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135795711) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135795711
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Nametert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc([N+](=O)[O-])cc2)n2nnnc2N1
InChIInChI=1S/C16H18N6O4/c1-9-12(14(23)26-16(2,3)4)13(21-15(17-9)18-19-20-21)10-5-7-11(8-6-10)22(24)25/h5-8,13H,1-4H3,(H,17,18,20)
InChIKeyWCFUHOYDFYGJCP-UHFFFAOYSA-N
XLogP2.21
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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
tert-butyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795699
tert-butyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136913703
tert-butyl (7S)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776745
octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936370
tert-butyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633158
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
5-methyl-N-(3-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662787
tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776692
methyl (7S)-7-(4-methoxyphenyl)-6-(4-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075795
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
tert-butyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136823245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135795711) is tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccc([N+](=O)[O-])cc2)n2nnnc2N1.
What is the InChIKey of tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WCFUHOYDFYGJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4/c1-9-12(14(23)26-16(2,3)4)13(21-15(17-9)18-19-20-21)10-5-7-11(8-6-10)22(24)25/h5-8,13H,1-4H3,(H,17,18,20).
What are the key properties of tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135795711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).