3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one

C17H11Cl2N3O2 — CID 155811883

IUPAC3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one
SMILESO=C1NC(c2ccc(Cl)cc2)N=C2C(c3ccc(Cl)cc3)=NOC12
InChIInChI=1S/C17H11Cl2N3O2/c18-11-5-1-9(2-6-11)13-14-15(24-22-13)17(23)21-16(20-14)10-3-7-12(19)8-4-10/h1-8,15-16H,(H,21,23)
InChIKeyZPEXPKBSGWBOHV-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.37
Rot. Bonds2

About 3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one

3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one (PubChem CID 155811883) has the molecular formula C17H11Cl2N3O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is 3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one
PubChem CID155811883
Molecular FormulaC17H11Cl2N3O2
Molecular Weight360.20 g/mol
Exact Mass359.02
IUPAC Name3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one
SMILESO=C1NC(c2ccc(Cl)cc2)N=C2C(c3ccc(Cl)cc3)=NOC12
InChIInChI=1S/C17H11Cl2N3O2/c18-11-5-1-9(2-6-11)13-14-15(24-22-13)17(23)21-16(20-14)10-3-7-12(19)8-4-10/h1-8,15-16H,(H,21,23)
InChIKeyZPEXPKBSGWBOHV-UHFFFAOYSA-N
XLogP3.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.37
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)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one (CID 155811883) is 3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one is O=C1NC(c2ccc(Cl)cc2)N=C2C(c3ccc(Cl)cc3)=NOC12.
What is the InChIKey of 3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZPEXPKBSGWBOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O2/c18-11-5-1-9(2-6-11)13-14-15(24-22-13)17(23)21-16(20-14)10-3-7-12(19)8-4-10/h1-8,15-16H,(H,21,23).
What are the key properties of 3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one?
3,5-bis(4-chlorophenyl)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one has a molecular weight of 360.20 g/mol, XLogP of 3.37, 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)-6,7a-dihydro-5H-[1,2]oxazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 155811883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).