3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine

C17H15Cl2N3O — CID 85406307

IUPAC3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine
SMILESClc1ccc(C2NCCC3=NOC(c4ccc(Cl)cc4)N32)cc1
InChIInChI=1S/C17H15Cl2N3O/c18-13-5-1-11(2-6-13)16-20-10-9-15-21-23-17(22(15)16)12-3-7-14(19)8-4-12/h1-8,16-17,20H,9-10H2
InChIKeyPKLSLDAILPQZCZ-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.33
Rot. Bonds2

About 3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine

3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine (PubChem CID 85406307) has the molecular formula C17H15Cl2N3O and a molecular weight of 348.23 g/mol. Its IUPAC name is 3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine
PubChem CID85406307
Molecular FormulaC17H15Cl2N3O
Molecular Weight348.23 g/mol
Exact Mass347.06
IUPAC Name3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine
SMILESClc1ccc(C2NCCC3=NOC(c4ccc(Cl)cc4)N32)cc1
InChIInChI=1S/C17H15Cl2N3O/c18-13-5-1-11(2-6-13)16-20-10-9-15-21-23-17(22(15)16)12-3-7-14(19)8-4-12/h1-8,16-17,20H,9-10H2
InChIKeyPKLSLDAILPQZCZ-UHFFFAOYSA-N
XLogP4.33
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine?
The IUPAC name of 3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine (CID 85406307) is 3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine?
The canonical SMILES for 3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine is Clc1ccc(C2NCCC3=NOC(c4ccc(Cl)cc4)N32)cc1.
What is the InChIKey of 3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine?
The InChIKey is PKLSLDAILPQZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O/c18-13-5-1-11(2-6-13)16-20-10-9-15-21-23-17(22(15)16)12-3-7-14(19)8-4-12/h1-8,16-17,20H,9-10H2.
What are the key properties of 3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine?
3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine has a molecular weight of 348.23 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-chlorophenyl)-5,6,7,8-tetrahydro-3H-[1,2,4]oxadiazolo[4,3-c]pyrimidine is sourced from PubChem (CID 85406307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).