(5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C20H23N5O2 — CID 136667644

IUPAC(5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCCc1ccc([C@@H]2C[C@H](c3cc(OC)ccc3OC)n3nnnc3N2)cc1
InChIInChI=1S/C20H23N5O2/c1-4-13-5-7-14(8-6-13)17-12-18(25-20(21-17)22-23-24-25)16-11-15(26-2)9-10-19(16)27-3/h5-11,17-18H,4,12H2,1-3H3,(H,21,22,24)/t17-,18+/m0/s1
InChIKeyVXZMORRSAAADOT-ZWKOTPCHSA-N
MW365.44 g/mol
LogP3.40
Rot. Bonds5

About (5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

(5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136667644) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is (5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID136667644
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name(5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCCc1ccc([C@@H]2C[C@H](c3cc(OC)ccc3OC)n3nnnc3N2)cc1
InChIInChI=1S/C20H23N5O2/c1-4-13-5-7-14(8-6-13)17-12-18(25-20(21-17)22-23-24-25)16-11-15(26-2)9-10-19(16)27-3/h5-11,17-18H,4,12H2,1-3H3,(H,21,22,24)/t17-,18+/m0/s1
InChIKeyVXZMORRSAAADOT-ZWKOTPCHSA-N
XLogP3.40
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,7S)-7-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136668191
(5R,7S)-7-(2,3-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667701
(5R,7S)-5-(3-bromophenyl)-7-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667452
5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 2970019
(5R,7S)-5-phenyl-7-(2,3,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135745863
(5R,7S)-7-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135827763
(5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667698
(5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667355
(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
(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135774870
(5R,7R)-7-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135830501

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 136667644) is (5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is CCc1ccc([C@@H]2C[C@H](c3cc(OC)ccc3OC)n3nnnc3N2)cc1.
What is the InChIKey of (5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is VXZMORRSAAADOT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-4-13-5-7-14(8-6-13)17-12-18(25-20(21-17)22-23-24-25)16-11-15(26-2)9-10-19(16)27-3/h5-11,17-18H,4,12H2,1-3H3,(H,21,22,24)/t17-,18+/m0/s1.
What are the key properties of (5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
(5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 365.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-(2,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136667644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).