N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

C12H17F3IN3O2 — CID 103150444

IUPACN-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCCNc1nc(CCOCC(F)(F)F)nc(COC)c1I
InChIInChI=1S/C12H17F3IN3O2/c1-3-17-11-10(16)8(6-20-2)18-9(19-11)4-5-21-7-12(13,14)15/h3-7H2,1-2H3,(H,17,18,19)
InChIKeyUBIIJYCQZAPPSR-UHFFFAOYSA-N
MW419.19 g/mol
LogP2.78
Rot. Bonds8

About N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 103150444) has the molecular formula C12H17F3IN3O2 and a molecular weight of 419.19 g/mol. Its IUPAC name is N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID103150444
Molecular FormulaC12H17F3IN3O2
Molecular Weight419.19 g/mol
Exact Mass419.03
IUPAC NameN-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCCNc1nc(CCOCC(F)(F)F)nc(COC)c1I
InChIInChI=1S/C12H17F3IN3O2/c1-3-17-11-10(16)8(6-20-2)18-9(19-11)4-5-21-7-12(13,14)15/h3-7H2,1-2H3,(H,17,18,19)
InChIKeyUBIIJYCQZAPPSR-UHFFFAOYSA-N
XLogP2.78
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-6-(methoxymethyl)-N-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
CID 103476310
N,6-diethyl-5-iodo-2-(2-methoxyethyl)pyrimidin-4-amine
CID 66298694
2-[2-(diethylamino)ethyl]-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66302832
N-ethyl-5-iodo-2-[2-(2-methoxyethoxy)ethyl]-6-(2-methylpropyl)pyrimidin-4-amine
CID 102928949
2-[2-(2,2-difluoroethoxy)ethyl]-N,6-diethyl-5-iodopyrimidin-4-amine
CID 103150418
5-iodo-N-methyl-6-propyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
CID 103476269
N-ethyl-5-iodo-2-(propoxymethyl)-6-propylpyrimidin-4-amine
CID 66307186
N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine
CID 116777004
2-(ethoxymethyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
CID 66305995
5-iodo-6-(methoxymethyl)-2-(3-methoxypropyl)-N-methylpyrimidin-4-amine
CID 66301389
N-ethyl-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
CID 103150288
N-ethyl-5-iodo-6-(methoxymethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
CID 66303037

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 103150444) is N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is CCNc1nc(CCOCC(F)(F)F)nc(COC)c1I.
What is the InChIKey of N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is UBIIJYCQZAPPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3IN3O2/c1-3-17-11-10(16)8(6-20-2)18-9(19-11)4-5-21-7-12(13,14)15/h3-7H2,1-2H3,(H,17,18,19).
What are the key properties of N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 419.19 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-iodo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 103150444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).