cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C19H23N5O2 — CID 136853867

IUPACcyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(C)cc2)n2nnnc2N1
InChIInChI=1S/C19H23N5O2/c1-12-8-10-14(11-9-12)17-16(13(2)20-19-21-22-23-24(17)19)18(25)26-15-6-4-3-5-7-15/h8-11,15,17H,3-7H2,1-2H3,(H,20,21,23)/t17-/m1/s1
InChIKeyAKWKPDNGXOYJSM-QGZVFWFLSA-N
MW353.43 g/mol
LogP3.15
Rot. Bonds3

About cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136853867) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136853867
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Namecyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(C)cc2)n2nnnc2N1
InChIInChI=1S/C19H23N5O2/c1-12-8-10-14(11-9-12)17-16(13(2)20-19-21-22-23-24(17)19)18(25)26-15-6-4-3-5-7-15/h8-11,15,17H,3-7H2,1-2H3,(H,20,21,23)/t17-/m1/s1
InChIKeyAKWKPDNGXOYJSM-QGZVFWFLSA-N
XLogP3.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclohexyl (7S)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413071
cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792149
cyclohexyl 5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633156
cyclohexyl (7R)-7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776659
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 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792157
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 (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413097
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
cyclohexyl 7-(4-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572660

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136853867) is cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(C)cc2)n2nnnc2N1.
What is the InChIKey of cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is AKWKPDNGXOYJSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12-8-10-14(11-9-12)17-16(13(2)20-19-21-22-23-24(17)19)18(25)26-15-6-4-3-5-7-15/h8-11,15,17H,3-7H2,1-2H3,(H,20,21,23)/t17-/m1/s1.
What are the key properties of cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 353.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136853867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).