8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione

C20H20BrN3O2S — CID 59683000

IUPAC8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione
SMILESCOc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CC(OC)CN=C32)cc1
InChIInChI=1S/C20H20BrN3O2S/c1-25-16-8-6-13(7-9-16)20(14-4-3-5-15(21)10-14)18-22-11-17(26-2)12-24(18)19(27)23-20/h3-10,17H,11-12H2,1-2H3,(H,23,27)
InChIKeyNKRWEJFAURHEJU-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.32
Rot. Bonds4

About 8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione

8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione (PubChem CID 59683000) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione.

Molecular Properties

Compound Name8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione
PubChem CID59683000
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione
SMILESCOc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CC(OC)CN=C32)cc1
InChIInChI=1S/C20H20BrN3O2S/c1-25-16-8-6-13(7-9-16)20(14-4-3-5-15(21)10-14)18-22-11-17(26-2)12-24(18)19(27)23-20/h3-10,17H,11-12H2,1-2H3,(H,23,27)
InChIKeyNKRWEJFAURHEJU-UHFFFAOYSA-N
XLogP3.32
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione?
The IUPAC name of 8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione (CID 59683000) is 8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione.
What is the SMILES notation for 8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione?
The canonical SMILES for 8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione is COc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CC(OC)CN=C32)cc1.
What is the InChIKey of 8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione?
The InChIKey is NKRWEJFAURHEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-25-16-8-6-13(7-9-16)20(14-4-3-5-15(21)10-14)18-22-11-17(26-2)12-24(18)19(27)23-20/h3-10,17H,11-12H2,1-2H3,(H,23,27).
What are the key properties of 8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione?
8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione has a molecular weight of 446.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromophenyl)-3-methoxy-8-(4-methoxyphenyl)-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-6-thione is sourced from PubChem (CID 59683000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).