4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine

C13H10F3I2N3 — CID 10885816

IUPAC4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine
SMILESCN(Cc1ccccc1C(F)(F)F)c1c(I)ncnc1I
InChIInChI=1S/C13H10F3I2N3/c1-21(10-11(17)19-7-20-12(10)18)6-8-4-2-3-5-9(8)13(14,15)16/h2-5,7H,6H2,1H3
InChIKeyMECWSQPNQNNFIL-UHFFFAOYSA-N
MW519.05 g/mol
LogP4.34
Rot. Bonds3

About 4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine

4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine (PubChem CID 10885816) has the molecular formula C13H10F3I2N3 and a molecular weight of 519.05 g/mol. Its IUPAC name is 4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine.

Molecular Properties

Compound Name4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine
PubChem CID10885816
Molecular FormulaC13H10F3I2N3
Molecular Weight519.05 g/mol
Exact Mass518.89
IUPAC Name4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine
SMILESCN(Cc1ccccc1C(F)(F)F)c1c(I)ncnc1I
InChIInChI=1S/C13H10F3I2N3/c1-21(10-11(17)19-7-20-12(10)18)6-8-4-2-3-5-9(8)13(14,15)16/h2-5,7H,6H2,1H3
InChIKeyMECWSQPNQNNFIL-UHFFFAOYSA-N
XLogP4.34
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456996
1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]hydrazine
CID 91621520
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 78821261
N,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 142546570
(2S)-1-[[(2S)-2-hydroxypropyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 30982171
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
1-N,4-dimethyl-1-N-[[2-(trifluoromethyl)phenyl]methyl]pentane-1,3-diamine
CID 81491313
4-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol
CID 110931579
2-N-methyl-2-N-[[2-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine;hydrochloride
CID 119924718
1-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]azetidin-3-amine
CID 171327390
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 87015904

Frequently Asked Questions

What is the IUPAC name of 4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine?
The IUPAC name of 4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine (CID 10885816) is 4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine.
What is the SMILES notation for 4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine?
The canonical SMILES for 4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine is CN(Cc1ccccc1C(F)(F)F)c1c(I)ncnc1I.
What is the InChIKey of 4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine?
The InChIKey is MECWSQPNQNNFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3I2N3/c1-21(10-11(17)19-7-20-12(10)18)6-8-4-2-3-5-9(8)13(14,15)16/h2-5,7H,6H2,1H3.
What are the key properties of 4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine?
4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine has a molecular weight of 519.05 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diiodo-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-5-amine is sourced from PubChem (CID 10885816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).