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

C16H19N5O3 — CID 136898995

IUPACpropan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)c1
InChIInChI=1S/C16H19N5O3/c1-9(2)24-15(22)13-10(3)17-16-18-19-20-21(16)14(13)11-6-5-7-12(8-11)23-4/h5-9,14H,1-4H3,(H,17,18,20)/t14-/m1/s1
InChIKeyKENMKQYKHIVTAB-CQSZACIVSA-N
MW329.36 g/mol
LogP1.92
Rot. Bonds4

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

propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136898995) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136898995
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Namepropan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)c1
InChIInChI=1S/C16H19N5O3/c1-9(2)24-15(22)13-10(3)17-16-18-19-20-21(16)14(13)11-6-5-7-12(8-11)23-4/h5-9,14H,1-4H3,(H,17,18,20)/t14-/m1/s1
InChIKeyKENMKQYKHIVTAB-CQSZACIVSA-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 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2982844
propan-2-yl (7S)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930771
propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080460
propan-2-yl 5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827078
(7R)-7-(3-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845438
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
propan-2-yl (7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930776
propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135937000
methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2979271
propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826905
N-(2,4-dimethylphenyl)-5-methyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827110

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136898995) is propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)c1.
What is the InChIKey of propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KENMKQYKHIVTAB-CQSZACIVSA-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)11-6-5-7-12(8-11)23-4/h5-9,14H,1-4H3,(H,17,18,20)/t14-/m1/s1.
What are the key properties of propan-2-yl (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl (7R)-7-(3-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 (7R)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136898995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).