2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine

C11H16F2IN3O2 — CID 103150441

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(CCOCC(F)F)nc(COC)c1I
InChIInChI=1S/C11H16F2IN3O2/c1-15-11-10(14)7(5-18-2)16-9(17-11)3-4-19-6-8(12)13/h8H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyNSBXGKFROQKYDB-UHFFFAOYSA-N
MW387.17 g/mol
LogP2.09
Rot. Bonds8

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

2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine (PubChem CID 103150441) has the molecular formula C11H16F2IN3O2 and a molecular weight of 387.17 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
PubChem CID103150441
Molecular FormulaC11H16F2IN3O2
Molecular Weight387.17 g/mol
Exact Mass387.03
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(CCOCC(F)F)nc(COC)c1I
InChIInChI=1S/C11H16F2IN3O2/c1-15-11-10(14)7(5-18-2)16-9(17-11)3-4-19-6-8(12)13/h8H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyNSBXGKFROQKYDB-UHFFFAOYSA-N
XLogP2.09
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.17
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine (CID 103150441) is 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine is CNc1nc(CCOCC(F)F)nc(COC)c1I.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The InChIKey is NSBXGKFROQKYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2IN3O2/c1-15-11-10(14)7(5-18-2)16-9(17-11)3-4-19-6-8(12)13/h8H,3-6H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine has a molecular weight of 387.17 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 103150441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).