(5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C21H25N5O4 — CID 136667698

IUPAC(5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@@H]2C[C@@H](c3cc(OC)c(OC)c(OC)c3)n3nnnc3N2)cc1
InChIInChI=1S/C21H25N5O4/c1-5-30-15-8-6-13(7-9-15)16-12-17(26-21(22-16)23-24-25-26)14-10-18(27-2)20(29-4)19(11-14)28-3/h6-11,16-17H,5,12H2,1-4H3,(H,22,23,25)/t16-,17-/m0/s1
InChIKeyWOXJWTQGACTHBM-IRXDYDNUSA-N
MW411.46 g/mol
LogP3.24
Rot. Bonds7

About (5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

(5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136667698) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID136667698
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name(5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@@H]2C[C@@H](c3cc(OC)c(OC)c(OC)c3)n3nnnc3N2)cc1
InChIInChI=1S/C21H25N5O4/c1-5-30-15-8-6-13(7-9-15)16-12-17(26-21(22-16)23-24-25-26)14-10-18(27-2)20(29-4)19(11-14)28-3/h6-11,16-17H,5,12H2,1-4H3,(H,22,23,25)/t16-,17-/m0/s1
InChIKeyWOXJWTQGACTHBM-IRXDYDNUSA-N
XLogP3.24
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(5R,7S)-5-phenyl-7-(2,3,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135745863
(5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667644
(5R,7R)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 716234
(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 716229
(5R,7S)-7-(2,3-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667701
(5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667355
(5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667416
5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 2970019
7-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135652312
(5S,7S)-7-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135830502
(5R,7R)-7-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135830501
5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3574576

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 136667698) is (5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is CCOc1ccc([C@@H]2C[C@@H](c3cc(OC)c(OC)c(OC)c3)n3nnnc3N2)cc1.
What is the InChIKey of (5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is WOXJWTQGACTHBM-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-5-30-15-8-6-13(7-9-15)16-12-17(26-21(22-16)23-24-25-26)14-10-18(27-2)20(29-4)19(11-14)28-3/h6-11,16-17H,5,12H2,1-4H3,(H,22,23,25)/t16-,17-/m0/s1.
What are the key properties of (5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
(5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 411.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136667698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).