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

C12H18F2IN3O — CID 103150480

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine
SMILESCC(C)Cc1nc(CCOCC(F)F)nc(N)c1I
InChIInChI=1S/C12H18F2IN3O/c1-7(2)5-8-11(15)12(16)18-10(17-8)3-4-19-6-9(13)14/h7,9H,3-6H2,1-2H3,(H2,16,17,18)
InChIKeyZIQBIXIZJJJFIZ-UHFFFAOYSA-N
MW385.20 g/mol
LogP2.69
Rot. Bonds7

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

2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine (PubChem CID 103150480) has the molecular formula C12H18F2IN3O and a molecular weight of 385.20 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine
PubChem CID103150480
Molecular FormulaC12H18F2IN3O
Molecular Weight385.20 g/mol
Exact Mass385.05
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine
SMILESCC(C)Cc1nc(CCOCC(F)F)nc(N)c1I
InChIInChI=1S/C12H18F2IN3O/c1-7(2)5-8-11(15)12(16)18-10(17-8)3-4-19-6-9(13)14/h7,9H,3-6H2,1-2H3,(H2,16,17,18)
InChIKeyZIQBIXIZJJJFIZ-UHFFFAOYSA-N
XLogP2.69
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 52.69
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 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine (CID 103150480) is 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine is CC(C)Cc1nc(CCOCC(F)F)nc(N)c1I.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine?
The InChIKey is ZIQBIXIZJJJFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2IN3O/c1-7(2)5-8-11(15)12(16)18-10(17-8)3-4-19-6-9(13)14/h7,9H,3-6H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine?
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine has a molecular weight of 385.20 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 103150480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).