propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C17H21N5O4 — CID 5080460

IUPACpropan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)cc1OC
InChIInChI=1S/C17H21N5O4/c1-9(2)26-16(23)14-10(3)18-17-19-20-21-22(17)15(14)11-6-7-12(24-4)13(8-11)25-5/h6-9,15H,1-5H3,(H,18,19,21)
InChIKeyMHTMRPDQYKZAMQ-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.93
Rot. Bonds5

About propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 5080460) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID5080460
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Namepropan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)cc1OC
InChIInChI=1S/C17H21N5O4/c1-9(2)26-16(23)14-10(3)18-17-19-20-21-22(17)15(14)11-6-7-12(24-4)13(8-11)25-5/h6-9,15H,1-5H3,(H,18,19,21)
InChIKeyMHTMRPDQYKZAMQ-UHFFFAOYSA-N
XLogP1.93
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

propan-2-yl (7S)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930779
propan-2-yl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795694
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 694084
propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2982844
propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136898995
propan-2-yl (7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930776
2-methoxyethyl (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776632
cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792045
propan-2-yl (7S)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930771
pentyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842912
prop-2-enyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827408
(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 993194

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 5080460) is propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)cc1OC.
What is the InChIKey of propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MHTMRPDQYKZAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-9(2)26-16(23)14-10(3)18-17-19-20-21-22(17)15(14)11-6-7-12(24-4)13(8-11)25-5/h6-9,15H,1-5H3,(H,18,19,21).
What are the key properties of propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5080460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).