5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C20H20ClN5O3 — CID 4157690

IUPAC5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2=CC(c3cccc(OC)c3OC)n3nnnc3N2)cc1Cl
InChIInChI=1S/C20H20ClN5O3/c1-4-29-17-9-8-12(10-14(17)21)15-11-16(26-20(22-15)23-24-25-26)13-6-5-7-18(27-2)19(13)28-3/h5-11,16H,4H2,1-3H3,(H,22,23,25)
InChIKeyFMONXZDCGPOUDY-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.80
Rot. Bonds6

About 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 4157690) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID4157690
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2=CC(c3cccc(OC)c3OC)n3nnnc3N2)cc1Cl
InChIInChI=1S/C20H20ClN5O3/c1-4-29-17-9-8-12(10-14(17)21)15-11-16(26-20(22-15)23-24-25-26)13-6-5-7-18(27-2)19(13)28-3/h5-11,16H,4H2,1-3H3,(H,22,23,25)
InChIKeyFMONXZDCGPOUDY-UHFFFAOYSA-N
XLogP3.80
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 4157690) is 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is CCOc1ccc(C2=CC(c3cccc(OC)c3OC)n3nnnc3N2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is FMONXZDCGPOUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-4-29-17-9-8-12(10-14(17)21)15-11-16(26-20(22-15)23-24-25-26)13-6-5-7-18(27-2)19(13)28-3/h5-11,16H,4H2,1-3H3,(H,22,23,25).
What are the key properties of 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 413.87 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4157690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).