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

C20H25N5O4 — CID 1413097

IUPACcyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)c1
InChIInChI=1S/C20H25N5O4/c1-12-17(19(26)29-13-7-5-4-6-8-13)18(25-20(21-12)22-23-24-25)15-11-14(27-2)9-10-16(15)28-3/h9-11,13,18H,4-8H2,1-3H3,(H,21,22,24)/t18-/m0/s1
InChIKeyDDTYPGOTWYJEBW-SFHVURJKSA-N
MW399.45 g/mol
LogP2.86
Rot. Bonds5

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

cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1413097) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1413097
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Namecyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)c1
InChIInChI=1S/C20H25N5O4/c1-12-17(19(26)29-13-7-5-4-6-8-13)18(25-20(21-12)22-23-24-25)15-11-14(27-2)9-10-16(15)28-3/h9-11,13,18H,4-8H2,1-3H3,(H,21,22,24)/t18-/m0/s1
InChIKeyDDTYPGOTWYJEBW-SFHVURJKSA-N
XLogP2.86
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136821189
cyclohexyl 7-(4-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572660
6-O-cyclohexyl 2-O-methyl 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate
CID 3242511
(5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572604
cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792045
cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792195
cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776659
cyclohexyl 5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633156
cyclohexyl (7S)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413071
cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136853867
methyl (7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696129

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 1413097) is cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)c1.
What is the InChIKey of cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is DDTYPGOTWYJEBW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12-17(19(26)29-13-7-5-4-6-8-13)18(25-20(21-12)22-23-24-25)15-11-14(27-2)9-10-16(15)28-3/h9-11,13,18H,4-8H2,1-3H3,(H,21,22,24)/t18-/m0/s1.
What are the key properties of cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1413097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).