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

C20H15Cl4N3O — CID 91899904

IUPAC(8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one
SMILESO=C1N=C2/C(=C/c3ccc(Cl)cc3Cl)CNCC2C(c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C20H15Cl4N3O/c21-12-2-1-10(16(23)6-12)5-11-8-25-9-15-18(11)26-20(28)27-19(15)14-4-3-13(22)7-17(14)24/h1-7,15,19,25H,8-9H2,(H,27,28)/b11-5+
InChIKeyZKAGFOGUOXIEEX-VZUCSPMQSA-N
MW455.17 g/mol
LogP5.81
Rot. Bonds2

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

(8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one (PubChem CID 91899904) has the molecular formula C20H15Cl4N3O and a molecular weight of 455.17 g/mol. Its IUPAC name is (8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name(8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one
PubChem CID91899904
Molecular FormulaC20H15Cl4N3O
Molecular Weight455.17 g/mol
Exact Mass453.00
IUPAC Name(8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one
SMILESO=C1N=C2/C(=C/c3ccc(Cl)cc3Cl)CNCC2C(c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C20H15Cl4N3O/c21-12-2-1-10(16(23)6-12)5-11-8-25-9-15-18(11)26-20(28)27-19(15)14-4-3-13(22)7-17(14)24/h1-7,15,19,25H,8-9H2,(H,27,28)/b11-5+
InChIKeyZKAGFOGUOXIEEX-VZUCSPMQSA-N
XLogP5.81
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.17
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one with MolForge

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Related Compounds

(4Z)-2-cyclobutyl-4-[(2,4-dichlorophenyl)methylidene]-1H-imidazol-5-one
CID 136895292
(4S)-4-(2,4-dichlorophenyl)-1,3-oxazinan-2-one
CID 171185910
4,5,9,10-tetrakis(2,4-dichlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374961
5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one
CID 5236018
(3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one
CID 134105265
(3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952291
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
CID 108937268
(3aR,6aR)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 99655593
(3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 99655602
2-[(2,4-dichlorophenyl)methylidene]-3H-inden-1-one
CID 2732877
(3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 99693506
(8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 102599145

Frequently Asked Questions

What is the IUPAC name of (8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of (8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one (CID 91899904) is (8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for (8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for (8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one is O=C1N=C2/C(=C/c3ccc(Cl)cc3Cl)CNCC2C(c2ccc(Cl)cc2Cl)N1.
What is the InChIKey of (8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one?
The InChIKey is ZKAGFOGUOXIEEX-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H15Cl4N3O/c21-12-2-1-10(16(23)6-12)5-11-8-25-9-15-18(11)26-20(28)27-19(15)14-4-3-13(22)7-17(14)24/h1-7,15,19,25H,8-9H2,(H,27,28)/b11-5+.
What are the key properties of (8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one?
(8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one has a molecular weight of 455.17 g/mol, XLogP of 5.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 91899904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).