4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile

C21H16Cl2N6 — CID 10025306

IUPAC4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#CCCNc1cc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H16Cl2N6/c22-18-3-1-4-19(23)17(18)11-16-12-20(26-10-2-9-24)29-21(28-16)27-15-7-5-14(13-25)6-8-15/h1,3-8,12H,2,10-11H2,(H2,26,27,28,29)
InChIKeyUFZSEYMEFYPRRY-UHFFFAOYSA-N
MW423.31 g/mol
LogP5.32
Rot. Bonds7

About 4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 10025306) has the molecular formula C21H16Cl2N6 and a molecular weight of 423.31 g/mol. Its IUPAC name is 4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID10025306
Molecular FormulaC21H16Cl2N6
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Name4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#CCCNc1cc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H16Cl2N6/c22-18-3-1-4-19(23)17(18)11-16-12-20(26-10-2-9-24)29-21(28-16)27-15-7-5-14(13-25)6-8-15/h1,3-8,12H,2,10-11H2,(H2,26,27,28,29)
InChIKeyUFZSEYMEFYPRRY-UHFFFAOYSA-N
XLogP5.32
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 10025306) is 4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is N#CCCNc1cc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UFZSEYMEFYPRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6/c22-18-3-1-4-19(23)17(18)11-16-12-20(26-10-2-9-24)29-21(28-16)27-15-7-5-14(13-25)6-8-15/h1,3-8,12H,2,10-11H2,(H2,26,27,28,29).
What are the key properties of 4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 423.31 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyanoethylamino)-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 10025306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).