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

C24H33N5O4 — CID 135572604

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(OC)c(C2C(C(=O)OC3CC(C)CCC3C(C)C)=C(C)Nc3nnnn32)c1
InChIInChI=1S/C24H33N5O4/c1-13(2)17-9-7-14(3)11-20(17)33-23(30)21-15(4)25-24-26-27-28-29(24)22(21)18-12-16(31-5)8-10-19(18)32-6/h8,10,12-14,17,20,22H,7,9,11H2,1-6H3,(H,25,26,28)
InChIKeyKRPKSALHTIZSKG-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.98
Rot. Bonds6

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

(5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135572604) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135572604
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(OC)c(C2C(C(=O)OC3CC(C)CCC3C(C)C)=C(C)Nc3nnnn32)c1
InChIInChI=1S/C24H33N5O4/c1-13(2)17-9-7-14(3)11-20(17)33-23(30)21-15(4)25-24-26-27-28-29(24)22(21)18-12-16(31-5)8-10-19(18)32-6/h8,10,12-14,17,20,22H,7,9,11H2,1-6H3,(H,25,26,28)
InChIKeyKRPKSALHTIZSKG-UHFFFAOYSA-N
XLogP3.98
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413097
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 137195280
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824292
methyl (7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696129
(7S)-7-(2,5-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135737236
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137027671
methyl 7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2976997
pentyl 7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135545752
pentyl (7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842907
cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878247
ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1178894
cyclohexyl (7S)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136821189

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135572604) is (5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1ccc(OC)c(C2C(C(=O)OC3CC(C)CCC3C(C)C)=C(C)Nc3nnnn32)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KRPKSALHTIZSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-13(2)17-9-7-14(3)11-20(17)33-23(30)21-15(4)25-24-26-27-28-29(24)22(21)18-12-16(31-5)8-10-19(18)32-6/h8,10,12-14,17,20,22H,7,9,11H2,1-6H3,(H,25,26,28).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135572604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).