cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C19H22N6O5 — CID 135792195

IUPACcyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N6O5/c1-11-16(18(26)30-13-6-4-3-5-7-13)17(24-19(20-11)21-22-23-24)12-8-9-15(29-2)14(10-12)25(27)28/h8-10,13,17H,3-7H2,1-2H3,(H,20,21,23)
InChIKeyOMHOVNWOJNUVTB-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.75
Rot. Bonds5

About cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792195) has the molecular formula C19H22N6O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135792195
Molecular FormulaC19H22N6O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Namecyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N6O5/c1-11-16(18(26)30-13-6-4-3-5-7-13)17(24-19(20-11)21-22-23-24)12-8-9-15(29-2)14(10-12)25(27)28/h8-10,13,17H,3-7H2,1-2H3,(H,20,21,23)
InChIKeyOMHOVNWOJNUVTB-UHFFFAOYSA-N
XLogP2.75
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792045
cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136853867
cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413097
cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792040
cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878247
cyclohexyl (7S)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413071
cyclohexyl (7S)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136821189
cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792039
cyclohexyl 7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792067
cyclohexyl 7-(4-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572660
cyclohexyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5212004
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 694084

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792195) is cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1ccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)cc1[N+](=O)[O-].
What is the InChIKey of cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is OMHOVNWOJNUVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5/c1-11-16(18(26)30-13-6-4-3-5-7-13)17(24-19(20-11)21-22-23-24)12-8-9-15(29-2)14(10-12)25(27)28/h8-10,13,17H,3-7H2,1-2H3,(H,20,21,23).
What are the key properties of cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).