4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride

C23H21ClN6 — CID 164622295

IUPAC4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride
SMILESCN1CC2=C(NC(N)=NC2c2ccc(C#N)cc2)/C(=C/c2ccc(C#N)cc2)C1.Cl
InChIInChI=1S/C23H20N6.ClH/c1-29-13-19(10-15-2-4-16(11-24)5-3-15)22-20(14-29)21(27-23(26)28-22)18-8-6-17(12-25)7-9-18;/h2-10,21H,13-14H2,1H3,(H3,26,27,28);1H/b19-10+;
InChIKeyRHAXZRRGYDSYFZ-ZIOFAICLSA-N
MW416.92 g/mol
LogP3.09
Rot. Bonds2

About 4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride

4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride (PubChem CID 164622295) has the molecular formula C23H21ClN6 and a molecular weight of 416.92 g/mol. Its IUPAC name is 4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride
PubChem CID164622295
Molecular FormulaC23H21ClN6
Molecular Weight416.92 g/mol
Exact Mass416.15
IUPAC Name4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride
SMILESCN1CC2=C(NC(N)=NC2c2ccc(C#N)cc2)/C(=C/c2ccc(C#N)cc2)C1.Cl
InChIInChI=1S/C23H20N6.ClH/c1-29-13-19(10-15-2-4-16(11-24)5-3-15)22-20(14-29)21(27-23(26)28-22)18-8-6-17(12-25)7-9-18;/h2-10,21H,13-14H2,1H3,(H3,26,27,28);1H/b19-10+;
InChIKeyRHAXZRRGYDSYFZ-ZIOFAICLSA-N
XLogP3.09
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4aR,7S)-3-(4-methylphenyl)-7-(2-phenylethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-1-amine;hydrochloride
CID 76321609
4-phenyl-1-(3-phenylpropyl)-5,6-dihydro-4H-pyrimidin-2-amine;hydrochloride
CID 76332458
(8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164608855
(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164617410
(8E)-6-methyl-4-[2-(trifluoromethyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164617690
(8E)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164620593
(8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164622743
(8E)-4-(2,4-difluorophenyl)-8-[(2,4-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164623406
(8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164624588
(8E)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164625437
(8E)-6-methyl-4-[4-(trifluoromethyl)phenyl]-8-[[4-(trifluoromethyl)phenyl]methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164625867
5-[(4-Methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 56679013

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride (CID 164622295) is 4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride is CN1CC2=C(NC(N)=NC2c2ccc(C#N)cc2)/C(=C/c2ccc(C#N)cc2)C1.Cl.
What is the InChIKey of 4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride?
The InChIKey is RHAXZRRGYDSYFZ-ZIOFAICLSA-N. The full InChI is InChI=1S/C23H20N6.ClH/c1-29-13-19(10-15-2-4-16(11-24)5-3-15)22-20(14-29)21(27-23(26)28-22)18-8-6-17(12-25)7-9-18;/h2-10,21H,13-14H2,1H3,(H3,26,27,28);1H/b19-10+;.
What are the key properties of 4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride?
4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride has a molecular weight of 416.92 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 164622295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).