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

C16H19N5O3 — CID 2982844

IUPACpropan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)cc1
InChIInChI=1S/C16H19N5O3/c1-9(2)24-15(22)13-10(3)17-16-18-19-20-21(16)14(13)11-5-7-12(23-4)8-6-11/h5-9,14H,1-4H3,(H,17,18,20)
InChIKeyIDNRNMHOSPXBKA-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.92
Rot. Bonds4

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

propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2982844) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2982844
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Namepropan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)cc1
InChIInChI=1S/C16H19N5O3/c1-9(2)24-15(22)13-10(3)17-16-18-19-20-21(16)14(13)11-5-7-12(23-4)8-6-11/h5-9,14H,1-4H3,(H,17,18,20)
InChIKeyIDNRNMHOSPXBKA-UHFFFAOYSA-N
XLogP1.92
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl (7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930776
propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136898995
propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080460
1-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2976736
propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826931
tert-butyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136913703
tert-butyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795699
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
2-methoxyethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633114
propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826905
propan-2-yl 7-[4-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826765

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 2982844) is propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)cc1.
What is the InChIKey of propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is IDNRNMHOSPXBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-9(2)24-15(22)13-10(3)17-16-18-19-20-21(16)14(13)11-5-7-12(23-4)8-6-11/h5-9,14H,1-4H3,(H,17,18,20).
What are the key properties of propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2982844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).