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

C18H17N5O3 — CID 135845523

IUPAC(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@H]2C[C@H](c3ccc4c(c3)OCO4)Nc3nnnn32)c1
InChIInChI=1S/C18H17N5O3/c1-24-13-4-2-3-12(7-13)15-9-14(19-18-20-21-22-23(15)18)11-5-6-16-17(8-11)26-10-25-16/h2-8,14-15H,9-10H2,1H3,(H,19,20,22)/t14-,15-/m1/s1
InChIKeyOKNSHBXPUDRMLM-HUUCEWRRSA-N
MW351.37 g/mol
LogP2.56
Rot. Bonds3

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

(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 135845523) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID135845523
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@H]2C[C@H](c3ccc4c(c3)OCO4)Nc3nnnn32)c1
InChIInChI=1S/C18H17N5O3/c1-24-13-4-2-3-12(7-13)15-9-14(19-18-20-21-22-23(15)18)11-5-6-16-17(8-11)26-10-25-16/h2-8,14-15H,9-10H2,1H3,(H,19,20,22)/t14-,15-/m1/s1
InChIKeyOKNSHBXPUDRMLM-HUUCEWRRSA-N
XLogP2.56
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5S,7R)-5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136664084
7-(3-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 4125733
(5S,7S)-7-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135830502
7-(3-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135652312
(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
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-(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
5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 2970019

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 135845523) is (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is COc1cccc([C@H]2C[C@H](c3ccc4c(c3)OCO4)Nc3nnnn32)c1.
What is the InChIKey of (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is OKNSHBXPUDRMLM-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-24-13-4-2-3-12(7-13)15-9-14(19-18-20-21-22-23(15)18)11-5-6-16-17(8-11)26-10-25-16/h2-8,14-15H,9-10H2,1H3,(H,19,20,22)/t14-,15-/m1/s1.
What are the key properties of (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 351.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135845523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).