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

C12H6F3IN4 — CID 66319093

IUPAC4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2ncncc2I)cc1C(F)(F)F
InChIInChI=1S/C12H6F3IN4/c13-12(14,15)9-3-8(2-1-7(9)4-17)20-11-10(16)5-18-6-19-11/h1-3,5-6H,(H,18,19,20)
InChIKeyISAXDEAHCKYQCB-UHFFFAOYSA-N
MW390.11 g/mol
LogP3.72
Rot. Bonds2

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

4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 66319093) has the molecular formula C12H6F3IN4 and a molecular weight of 390.11 g/mol. Its IUPAC name is 4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID66319093
Molecular FormulaC12H6F3IN4
Molecular Weight390.11 g/mol
Exact Mass389.96
IUPAC Name4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2ncncc2I)cc1C(F)(F)F
InChIInChI=1S/C12H6F3IN4/c13-12(14,15)9-3-8(2-1-7(9)4-17)20-11-10(16)5-18-6-19-11/h1-3,5-6H,(H,18,19,20)
InChIKeyISAXDEAHCKYQCB-UHFFFAOYSA-N
XLogP3.72
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.11
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 66341010
4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 114837184
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65484365
4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 104778505
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 136971361
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
N-(4-bromophenyl)-5-iodopyrimidin-4-amine
CID 66339928
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526
N-(4-bromo-3-methylphenyl)-5-iodopyrimidin-4-amine
CID 66340130
3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile
CID 107810071
N-(4-fluoro-3-methoxyphenyl)-5-iodopyrimidin-4-amine
CID 114840671

Frequently Asked Questions

What is the IUPAC name of 4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 66319093) is 4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Nc2ncncc2I)cc1C(F)(F)F.
What is the InChIKey of 4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ISAXDEAHCKYQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3IN4/c13-12(14,15)9-3-8(2-1-7(9)4-17)20-11-10(16)5-18-6-19-11/h1-3,5-6H,(H,18,19,20).
What are the key properties of 4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 390.11 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66319093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).