(4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile

C21H17N3O3 — CID 1023306

IUPAC(4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
SMILESCOc1ccc(OC)c([C@H]2C(C#N)=C(N)OC(c3ccccc3)=C2C#N)c1
InChIInChI=1S/C21H17N3O3/c1-25-14-8-9-18(26-2)15(10-14)19-16(11-22)20(13-6-4-3-5-7-13)27-21(24)17(19)12-23/h3-10,19H,24H2,1-2H3/t19-/m1/s1
InChIKeyVGFLYAXYKWDWEY-LJQANCHMSA-N
MW359.39 g/mol
LogP3.45
Rot. Bonds4

About (4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile

(4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile (PubChem CID 1023306) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
PubChem CID1023306
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name(4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
SMILESCOc1ccc(OC)c([C@H]2C(C#N)=C(N)OC(c3ccccc3)=C2C#N)c1
InChIInChI=1S/C21H17N3O3/c1-25-14-8-9-18(26-2)15(10-14)19-16(11-22)20(13-6-4-3-5-7-13)27-21(24)17(19)12-23/h3-10,19H,24H2,1-2H3/t19-/m1/s1
InChIKeyVGFLYAXYKWDWEY-LJQANCHMSA-N
XLogP3.45
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_C(7)', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile
CID 5159352
(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1252596
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
(4R,7S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068180
(8R)-6-amino-8-(2,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014603
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
(4S)-6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112102
ethyl (4S)-6-amino-5-cyano-4-(2-fluoro-5-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1003194
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044795
(4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690231
(4R)-2-amino-5-cyano-4-(2,5-dimethoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 7774474
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212680

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of (4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile (CID 1023306) is (4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for (4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile is COc1ccc(OC)c([C@H]2C(C#N)=C(N)OC(c3ccccc3)=C2C#N)c1.
What is the InChIKey of (4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile?
The InChIKey is VGFLYAXYKWDWEY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-25-14-8-9-18(26-2)15(10-14)19-16(11-22)20(13-6-4-3-5-7-13)27-21(24)17(19)12-23/h3-10,19H,24H2,1-2H3/t19-/m1/s1.
What are the key properties of (4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile?
(4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile has a molecular weight of 359.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 1023306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).