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

C20H27N5O3 — CID 135826931

IUPACpropan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)cc1
InChIInChI=1S/C20H27N5O3/c1-5-6-7-12-27-16-10-8-15(9-11-16)18-17(19(26)28-13(2)3)14(4)21-20-22-23-24-25(18)20/h8-11,13,18H,5-7,12H2,1-4H3,(H,21,22,24)
InChIKeyANKCEEJCOVMMMQ-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.48
Rot. Bonds8

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

propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135826931) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135826931
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Namepropan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)cc1
InChIInChI=1S/C20H27N5O3/c1-5-6-7-12-27-16-10-8-15(9-11-16)18-17(19(26)28-13(2)3)14(4)21-20-22-23-24-25(18)20/h8-11,13,18H,5-7,12H2,1-4H3,(H,21,22,24)
InChIKeyANKCEEJCOVMMMQ-UHFFFAOYSA-N
XLogP3.48
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929
propan-2-yl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2982844
propan-2-yl 7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5173234
propan-2-yl (7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930776
ethyl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826917
heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719959
propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826905
pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842919
propan-2-yl 7-[4-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826765
pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365
(7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135849038
heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135826931) is propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)cc1.
What is the InChIKey of propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ANKCEEJCOVMMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-5-6-7-12-27-16-10-8-15(9-11-16)18-17(19(26)28-13(2)3)14(4)21-20-22-23-24-25(18)20/h8-11,13,18H,5-7,12H2,1-4H3,(H,21,22,24).
What are the key properties of propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135826931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).