5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine

C13H11F3IN3O — CID 103476247

IUPAC5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
SMILESNc1nc(COCC(F)(F)F)nc(-c2ccccc2)c1I
InChIInChI=1S/C13H11F3IN3O/c14-13(15,16)7-21-6-9-19-11(10(17)12(18)20-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,18,19,20)
InChIKeyBONBWKAGGZOPMN-UHFFFAOYSA-N
MW409.15 g/mol
LogP3.41
Rot. Bonds4

About 5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine

5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine (PubChem CID 103476247) has the molecular formula C13H11F3IN3O and a molecular weight of 409.15 g/mol. Its IUPAC name is 5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
PubChem CID103476247
Molecular FormulaC13H11F3IN3O
Molecular Weight409.15 g/mol
Exact Mass408.99
IUPAC Name5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
SMILESNc1nc(COCC(F)(F)F)nc(-c2ccccc2)c1I
InChIInChI=1S/C13H11F3IN3O/c14-13(15,16)7-21-6-9-19-11(10(17)12(18)20-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,18,19,20)
InChIKeyBONBWKAGGZOPMN-UHFFFAOYSA-N
XLogP3.41
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.15
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenyl-6-(2,2,2-trifluoroethoxymethyl)-1,3,5-triazin-2-amine
CID 103476943
5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine
CID 66294126
2-(2-ethoxybutan-2-yl)-5-iodo-6-phenylpyrimidin-4-amine
CID 116776455
5-methyl-6-phenyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine
CID 104846675
2-(2,2,2-trifluoroethoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 103476351
5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890465
5-phenyl-6-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-amine
CID 71238624
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 103476164
2-(3-fluorophenyl)-5-iodo-6-phenylpyrimidin-4-amine
CID 66294124
2-(4-chlorophenyl)-5-iodo-6-phenylpyrimidin-4-amine
CID 66294114
phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 103472421
2-(5-chlorothiophen-2-yl)-5-iodo-6-phenylpyrimidin-4-amine
CID 66302604

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine (CID 103476247) is 5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine is Nc1nc(COCC(F)(F)F)nc(-c2ccccc2)c1I.
What is the InChIKey of 5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The InChIKey is BONBWKAGGZOPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3IN3O/c14-13(15,16)7-21-6-9-19-11(10(17)12(18)20-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,18,19,20).
What are the key properties of 5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine has a molecular weight of 409.15 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 103476247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).