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

C12H17F3IN3O — CID 103150481

IUPAC5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCC(C)Cc1nc(CCOCC(F)(F)F)nc(N)c1I
InChIInChI=1S/C12H17F3IN3O/c1-7(2)5-8-10(16)11(17)19-9(18-8)3-4-20-6-12(13,14)15/h7H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeySQVPAYCOSXYZLP-UHFFFAOYSA-N
MW403.19 g/mol
LogP2.98
Rot. Bonds6

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

5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 103150481) has the molecular formula C12H17F3IN3O and a molecular weight of 403.19 g/mol. Its IUPAC name is 5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID103150481
Molecular FormulaC12H17F3IN3O
Molecular Weight403.19 g/mol
Exact Mass403.04
IUPAC Name5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCC(C)Cc1nc(CCOCC(F)(F)F)nc(N)c1I
InChIInChI=1S/C12H17F3IN3O/c1-7(2)5-8-10(16)11(17)19-9(18-8)3-4-20-6-12(13,14)15/h7H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeySQVPAYCOSXYZLP-UHFFFAOYSA-N
XLogP2.98
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 103150481) is 5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is CC(C)Cc1nc(CCOCC(F)(F)F)nc(N)c1I.
What is the InChIKey of 5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is SQVPAYCOSXYZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3IN3O/c1-7(2)5-8-10(16)11(17)19-9(18-8)3-4-20-6-12(13,14)15/h7H,3-6H2,1-2H3,(H2,17,18,19).
What are the key properties of 5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 403.19 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 103150481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).