(5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C20H23N5O3 — CID 136667355

IUPAC(5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)Nc3nnnn32)c(OC)c1OC
InChIInChI=1S/C20H23N5O3/c1-12-5-7-13(8-6-12)15-11-16(25-20(21-15)22-23-24-25)14-9-10-17(26-2)19(28-4)18(14)27-3/h5-10,15-16H,11H2,1-4H3,(H,21,22,24)/t15-,16+/m0/s1
InChIKeyZTMBOVFZGHOUAN-JKSUJKDBSA-N
MW381.44 g/mol
LogP3.15
Rot. Bonds5

About (5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

(5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136667355) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID136667355
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)Nc3nnnn32)c(OC)c1OC
InChIInChI=1S/C20H23N5O3/c1-12-5-7-13(8-6-12)15-11-16(25-20(21-15)22-23-24-25)14-9-10-17(26-2)19(28-4)18(14)27-3/h5-10,15-16H,11H2,1-4H3,(H,21,22,24)/t15-,16+/m0/s1
InChIKeyZTMBOVFZGHOUAN-JKSUJKDBSA-N
XLogP3.15
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3574576
(5R,7S)-7-(2,3-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667701
(5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667412
(5R,7S)-7-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136668191
5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 2970019
(5R,7S)-5-(4-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667399
(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
(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135774870
(5S,7S)-5-(4-ethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667698
(5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667416
(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 716229

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 136667355) is (5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is COc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)Nc3nnnn32)c(OC)c1OC.
What is the InChIKey of (5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is ZTMBOVFZGHOUAN-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-12-5-7-13(8-6-12)15-11-16(25-20(21-15)22-23-24-25)14-9-10-17(26-2)19(28-4)18(14)27-3/h5-10,15-16H,11H2,1-4H3,(H,21,22,24)/t15-,16+/m0/s1.
What are the key properties of (5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
(5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 381.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136667355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).