4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile

C13H12IN5 — CID 90052289

IUPAC4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile
SMILESCCNc1nc(Nc2ccc(C#N)cc2)ncc1I
InChIInChI=1S/C13H12IN5/c1-2-16-12-11(14)8-17-13(19-12)18-10-5-3-9(7-15)4-6-10/h3-6,8H,2H2,1H3,(H2,16,17,18,19)
InChIKeyQKYVGEWEPOKOIA-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.13
Rot. Bonds4

About 4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile

4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile (PubChem CID 90052289) has the molecular formula C13H12IN5 and a molecular weight of 365.18 g/mol. Its IUPAC name is 4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile
PubChem CID90052289
Molecular FormulaC13H12IN5
Molecular Weight365.18 g/mol
Exact Mass365.01
IUPAC Name4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile
SMILESCCNc1nc(Nc2ccc(C#N)cc2)ncc1I
InChIInChI=1S/C13H12IN5/c1-2-16-12-11(14)8-17-13(19-12)18-10-5-3-9(7-15)4-6-10/h3-6,8H,2H2,1H3,(H2,16,17,18,19)
InChIKeyQKYVGEWEPOKOIA-UHFFFAOYSA-N
XLogP3.13
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 80738039
ethane;2-(ethylamino)pyrimidine-5-carbonitrile
CID 142425715
4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 44576555
4-[[5-iodo-4-(propylamino)pyrimidin-2-yl]-methylamino]benzonitrile
CID 122500073
4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112882981
4-[[2-(ethylamino)-4-pyridinyl]amino]benzonitrile
CID 113367461
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile
CID 75203725
2-(4-cyanoanilino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262455
4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80737935
4-(1,3,5-triazin-2-ylamino)benzonitrile
CID 156784005
4-[[4-[hydroxy-(2-methylphenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 56675190

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile (CID 90052289) is 4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile is CCNc1nc(Nc2ccc(C#N)cc2)ncc1I.
What is the InChIKey of 4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile?
The InChIKey is QKYVGEWEPOKOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN5/c1-2-16-12-11(14)8-17-13(19-12)18-10-5-3-9(7-15)4-6-10/h3-6,8H,2H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile?
4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile has a molecular weight of 365.18 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 90052289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).