5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine

C12H17F3IN3O — CID 79964252

IUPAC5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine
SMILESCCCNc1nc(CCC(F)(F)F)nc(COC)c1I
InChIInChI=1S/C12H17F3IN3O/c1-3-6-17-11-10(16)8(7-20-2)18-9(19-11)4-5-12(13,14)15/h3-7H2,1-2H3,(H,17,18,19)
InChIKeyDAMWHHSYDMUPSI-UHFFFAOYSA-N
MW403.19 g/mol
LogP3.54
Rot. Bonds7

About 5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine

5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine (PubChem CID 79964252) has the molecular formula C12H17F3IN3O and a molecular weight of 403.19 g/mol. Its IUPAC name is 5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine
PubChem CID79964252
Molecular FormulaC12H17F3IN3O
Molecular Weight403.19 g/mol
Exact Mass403.04
IUPAC Name5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine
SMILESCCCNc1nc(CCC(F)(F)F)nc(COC)c1I
InChIInChI=1S/C12H17F3IN3O/c1-3-6-17-11-10(16)8(7-20-2)18-9(19-11)4-5-12(13,14)15/h3-7H2,1-2H3,(H,17,18,19)
InChIKeyDAMWHHSYDMUPSI-UHFFFAOYSA-N
XLogP3.54
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine (CID 79964252) is 5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine is CCCNc1nc(CCC(F)(F)F)nc(COC)c1I.
What is the InChIKey of 5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
The InChIKey is DAMWHHSYDMUPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3IN3O/c1-3-6-17-11-10(16)8(7-20-2)18-9(19-11)4-5-12(13,14)15/h3-7H2,1-2H3,(H,17,18,19).
What are the key properties of 5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine has a molecular weight of 403.19 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-(methoxymethyl)-N-propyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine is sourced from PubChem (CID 79964252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).