(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one

C20H17Br2N3O — CID 71658617

IUPAC(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one
SMILESO=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1
InChIInChI=1S/C20H17Br2N3O/c21-15-5-1-12(2-6-15)9-14-10-23-11-17-18(24-20(26)25-19(14)17)13-3-7-16(22)8-4-13/h1-9,18,23H,10-11H2,(H2,24,25,26)/b14-9+
InChIKeyAQMJEBNVIIWPNU-NTEUORMPSA-N
MW475.18 g/mol
LogP4.51
Rot. Bonds2

About (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one

(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one (PubChem CID 71658617) has the molecular formula C20H17Br2N3O and a molecular weight of 475.18 g/mol. Its IUPAC name is (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one
PubChem CID71658617
Molecular FormulaC20H17Br2N3O
Molecular Weight475.18 g/mol
Exact Mass472.97
IUPAC Name(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one
SMILESO=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1
InChIInChI=1S/C20H17Br2N3O/c21-15-5-1-12(2-6-15)9-14-10-23-11-17-18(24-20(26)25-19(14)17)13-3-7-16(22)8-4-13/h1-9,18,23H,10-11H2,(H2,24,25,26)/b14-9+
InChIKeyAQMJEBNVIIWPNU-NTEUORMPSA-N
XLogP4.51
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.18
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one (CID 71658617) is (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one is O=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1.
What is the InChIKey of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one?
The InChIKey is AQMJEBNVIIWPNU-NTEUORMPSA-N. The full InChI is InChI=1S/C20H17Br2N3O/c21-15-5-1-12(2-6-15)9-14-10-23-11-17-18(24-20(26)25-19(14)17)13-3-7-16(22)8-4-13/h1-9,18,23H,10-11H2,(H2,24,25,26)/b14-9+.
What are the key properties of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one?
(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one has a molecular weight of 475.18 g/mol, XLogP of 4.51, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 71658617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).