cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C21H27N5O5 — CID 3238270

IUPACcyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)c(OC)c1OC
InChIInChI=1S/C21H27N5O5/c1-12-16(20(27)31-13-8-6-5-7-9-13)17(26-21(22-12)23-24-25-26)14-10-11-15(28-2)19(30-4)18(14)29-3/h10-11,13,17H,5-9H2,1-4H3,(H,22,23,25)
InChIKeyVFKNUJCMNFBXPA-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.86
Rot. Bonds6

About cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3238270) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3238270
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Namecyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)c(OC)c1OC
InChIInChI=1S/C21H27N5O5/c1-12-16(20(27)31-13-8-6-5-7-9-13)17(26-21(22-12)23-24-25-26)14-10-11-15(28-2)19(30-4)18(14)29-3/h10-11,13,17H,5-9H2,1-4H3,(H,22,23,25)
InChIKeyVFKNUJCMNFBXPA-UHFFFAOYSA-N
XLogP2.86
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Ethyl 7-(2,3-dimethoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2948232
Butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3240974
5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792599
Ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792604
Ethyl 7-(1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942286
Methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 3235610
Allyl 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3238371
Butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3239549
5-(3-Methoxyphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3239819
Allyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3241224
Butyl 5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3241560
Butyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242318

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 3238270) is cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1ccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)c(OC)c1OC.
What is the InChIKey of cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VFKNUJCMNFBXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-12-16(20(27)31-13-8-6-5-7-9-13)17(26-21(22-12)23-24-25-26)14-10-11-15(28-2)19(30-4)18(14)29-3/h10-11,13,17H,5-9H2,1-4H3,(H,22,23,25).
What are the key properties of cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3238270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).