heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C20H27N5O3 — CID 136719959

IUPACheptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H27N5O3/c1-4-5-6-7-8-13-28-19(26)17-14(2)21-20-22-23-24-25(20)18(17)15-9-11-16(27-3)12-10-15/h9-12,18H,4-8,13H2,1-3H3,(H,21,22,24)/t18-/m1/s1
InChIKeyXAZYHSUWSVAKNM-GOSISDBHSA-N
MW385.47 g/mol
LogP3.48
Rot. Bonds9

About heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136719959) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameheptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136719959
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nameheptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H27N5O3/c1-4-5-6-7-8-13-28-19(26)17-14(2)21-20-22-23-24-25(20)18(17)15-9-11-16(27-3)12-10-15/h9-12,18H,4-8,13H2,1-3H3,(H,21,22,24)/t18-/m1/s1
InChIKeyXAZYHSUWSVAKNM-GOSISDBHSA-N
XLogP3.48
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
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

heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954
pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365
2-methoxyethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633114
pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842919
pentyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842912
4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 135633104
methyl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929
octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936370
pentyl 7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135545752
pentyl (7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842907
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
2-methoxyethyl 7-(4-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633145

Frequently Asked Questions

What is the IUPAC name of heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136719959) is heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XAZYHSUWSVAKNM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-4-5-6-7-8-13-28-19(26)17-14(2)21-20-22-23-24-25(20)18(17)15-9-11-16(27-3)12-10-15/h9-12,18H,4-8,13H2,1-3H3,(H,21,22,24)/t18-/m1/s1.
What are the key properties of heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136719959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).