5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C18H18ClN5O2 — CID 3574576

IUPAC5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2CC(c3ccc(Cl)cc3)Nc3nnnn32)c1OC
InChIInChI=1S/C18H18ClN5O2/c1-25-16-5-3-4-13(17(16)26-2)15-10-14(11-6-8-12(19)9-7-11)20-18-21-22-23-24(15)18/h3-9,14-15H,10H2,1-2H3,(H,20,21,23)
InChIKeyPYVRGZXNVKPTCF-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.49
Rot. Bonds4

About 5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 3574576) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID3574576
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2CC(c3ccc(Cl)cc3)Nc3nnnn32)c1OC
InChIInChI=1S/C18H18ClN5O2/c1-25-16-5-3-4-13(17(16)26-2)15-10-14(11-6-8-12(19)9-7-11)20-18-21-22-23-24(15)18/h3-9,14-15H,10H2,1-2H3,(H,20,21,23)
InChIKeyPYVRGZXNVKPTCF-UHFFFAOYSA-N
XLogP3.49
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,7S)-7-(2,3-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667701
(5R,7S)-5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667407
5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 2970019
(5S,7R)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667412
(5S,7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667355
5-(4-chlorophenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135656900
(5R,7S)-5-phenyl-7-(2,3,5-trimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135745863
(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135774870
(5R,7R)-7-(2-methoxyphenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136790801
7-(2,4-dichlorophenyl)-5-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3341711
7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 4099627
7-[2-(difluoromethoxy)-3-methoxyphenyl]-5-thiophen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135997635

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 3574576) is 5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is COc1cccc(C2CC(c3ccc(Cl)cc3)Nc3nnnn32)c1OC.
What is the InChIKey of 5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is PYVRGZXNVKPTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-25-16-5-3-4-13(17(16)26-2)15-10-14(11-6-8-12(19)9-7-11)20-18-21-22-23-24(15)18/h3-9,14-15H,10H2,1-2H3,(H,20,21,23).
What are the key properties of 5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 371.83 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3574576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).