(5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C18H19N5O2 — CID 136664084

IUPAC(5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@@H]2C[C@H](c3cccc(OC)c3)n3nnnc3N2)c1
InChIInChI=1S/C18H19N5O2/c1-24-14-7-3-5-12(9-14)16-11-17(23-18(19-16)20-21-22-23)13-6-4-8-15(10-13)25-2/h3-10,16-17H,11H2,1-2H3,(H,19,20,22)/t16-,17+/m0/s1
InChIKeyNMQBMQXMOLMDDH-DLBZAZTESA-N
MW337.38 g/mol
LogP2.84
Rot. Bonds4

About (5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

(5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136664084) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID136664084
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@@H]2C[C@H](c3cccc(OC)c3)n3nnnc3N2)c1
InChIInChI=1S/C18H19N5O2/c1-24-14-7-3-5-12(9-14)16-11-17(23-18(19-16)20-21-22-23)13-6-4-8-15(10-13)25-2/h3-10,16-17H,11H2,1-2H3,(H,19,20,22)/t16-,17+/m0/s1
InChIKeyNMQBMQXMOLMDDH-DLBZAZTESA-N
XLogP2.84
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 4125733
(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135845523
5-(3-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 5192987
(5R,7R)-5-(3-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136664146
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
(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 716229
(5R,7R)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 716234
7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135732807
(5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667416
(5R,7S)-5-(3-bromophenyl)-7-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667452

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 136664084) is (5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is COc1cccc([C@@H]2C[C@H](c3cccc(OC)c3)n3nnnc3N2)c1.
What is the InChIKey of (5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is NMQBMQXMOLMDDH-DLBZAZTESA-N. The full InChI is InChI=1S/C18H19N5O2/c1-24-14-7-3-5-12(9-14)16-11-17(23-18(19-16)20-21-22-23)13-6-4-8-15(10-13)25-2/h3-10,16-17H,11H2,1-2H3,(H,19,20,22)/t16-,17+/m0/s1.
What are the key properties of (5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
(5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 337.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136664084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).