benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C20H19N5O4 — CID 2983950

IUPACbenzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nnnn32)ccc1O
InChIInChI=1S/C20H19N5O4/c1-12-17(19(27)29-11-13-6-4-3-5-7-13)18(25-20(21-12)22-23-24-25)14-8-9-15(26)16(10-14)28-2/h3-10,18,26H,11H2,1-2H3,(H,21,22,24)
InChIKeyBASOZMOVDGNDQF-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.42
Rot. Bonds5

About benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2983950) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2983950
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namebenzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nnnn32)ccc1O
InChIInChI=1S/C20H19N5O4/c1-12-17(19(27)29-11-13-6-4-3-5-7-13)18(25-20(21-12)22-23-24-25)14-8-9-15(26)16(10-14)28-2/h3-10,18,26H,11H2,1-2H3,(H,21,22,24)
InChIKeyBASOZMOVDGNDQF-UHFFFAOYSA-N
XLogP2.42
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 7-(3-hydroxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790884
Ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790886
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
Methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate
CID 3242333
3-(4-isopropoxy-3-methoxyphenyl)-3-(1H-tetrazol-1-yl)propanoic acid
CID 4255223
7-[3-(Benzyloxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 3243775
Ethyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792604
7-(3,4-Dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792766
1-{7-[3-Methoxy-4-(pentyloxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
CID 2792917
Ethyl 7-(1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942286
Ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2984741

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 2983950) is benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nnnn32)ccc1O.
What is the InChIKey of benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is BASOZMOVDGNDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-12-17(19(27)29-11-13-6-4-3-5-7-13)18(25-20(21-12)22-23-24-25)14-8-9-15(26)16(10-14)28-2/h3-10,18,26H,11H2,1-2H3,(H,21,22,24).
What are the key properties of benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2983950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).