2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile

C20H14BrClN4OS — CID 4766256

IUPAC2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H14BrClN4OS/c21-12-3-6-17(27-10-11-1-4-13(22)5-2-11)14(7-12)18-15(8-23)19(25)28-20(26)16(18)9-24/h1-7,18H,10,25-26H2
InChIKeyPXCDYJMVJYJTRF-UHFFFAOYSA-N
MW473.78 g/mol
LogP4.90
Rot. Bonds4

About 2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 4766256) has the molecular formula C20H14BrClN4OS and a molecular weight of 473.78 g/mol. Its IUPAC name is 2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile
PubChem CID4766256
Molecular FormulaC20H14BrClN4OS
Molecular Weight473.78 g/mol
Exact Mass471.98
IUPAC Name2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H14BrClN4OS/c21-12-3-6-17(27-10-11-1-4-13(22)5-2-11)14(7-12)18-15(8-23)19(25)28-20(26)16(18)9-24/h1-7,18H,10,25-26H2
InChIKeyPXCDYJMVJYJTRF-UHFFFAOYSA-N
XLogP4.90
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.78
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_bis_amino_CN(19)', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol
CID 90481417
ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 5079449
[5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380228
(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132506
2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 4217880
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19127110
(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126154100
6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 42607106
(4R)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138335
5-bromo-2-[(4-chlorophenyl)methoxy]benzohydrazide
CID 91681758
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile (CID 4766256) is 2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1cc(Br)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is PXCDYJMVJYJTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN4OS/c21-12-3-6-17(27-10-11-1-4-13(22)5-2-11)14(7-12)18-15(8-23)19(25)28-20(26)16(18)9-24/h1-7,18H,10,25-26H2.
What are the key properties of 2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 473.78 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 4766256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).