4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C23H20N6 — CID 5270789

IUPAC4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESC/C(C#N)=C/c1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C23H20N6/c1-15(13-24)10-19-11-16(2)22(17(3)12-19)28-21-8-9-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-12H,1-3H3,(H2,26,27,28,29)/b15-10-
InChIKeyACBYVLBXWQRIRC-GDNBJRDFSA-N
MW380.46 g/mol
LogP5.38
Rot. Bonds5

About 4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 5270789) has the molecular formula C23H20N6 and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID5270789
Molecular FormulaC23H20N6
Molecular Weight380.46 g/mol
Exact Mass380.17
IUPAC Name4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESC/C(C#N)=C/c1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C23H20N6/c1-15(13-24)10-19-11-16(2)22(17(3)12-19)28-21-8-9-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-12H,1-3H3,(H2,26,27,28,29)/b15-10-
InChIKeyACBYVLBXWQRIRC-GDNBJRDFSA-N
XLogP5.38
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Rilpivirine
CID 6451164
Dapivirine
CID 214347
Rilpivirine Hydrochloride
CID 11711114
4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
Senexin A
CID 56927063
2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 948954
4-[[5-Bromo-2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethyl-benzonitrile
CID 486381
2-[(4-Cyanophenyl)amino]-4-[(2,4,6-trimethylphenyl)amino]pyrimidine-5-carbonitrile
CID 486388
4-({2-[(4-Cyanophenyl)amino]-5-methylpyrimidin-4-yl}amino)-3,5-dimethylbenzenecarbonitrile
CID 486392
4-[[4-(2,6-Dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 488766
4-[[4-(2,6-Dibromo-4-methyl-anilino)pyrimidin-2-yl]amino]benzonitrile
CID 488770
4-[[4-(2,4-Dichloro-6-methyl-anilino)pyrimidin-2-yl]amino]benzonitrile
CID 488776

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 5270789) is 4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is C/C(C#N)=C/c1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ACBYVLBXWQRIRC-GDNBJRDFSA-N. The full InChI is InChI=1S/C23H20N6/c1-15(13-24)10-19-11-16(2)22(17(3)12-19)28-21-8-9-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-12H,1-3H3,(H2,26,27,28,29)/b15-10-.
What are the key properties of 4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 380.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 5270789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).