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

C9H11F3IN3O — CID 79964079

IUPAC5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine
SMILESCOCc1nc(CCC(F)(F)F)nc(N)c1I
InChIInChI=1S/C9H11F3IN3O/c1-17-4-5-7(13)8(14)16-6(15-5)2-3-9(10,11)12/h2-4H2,1H3,(H2,14,15,16)
InChIKeyOIMPDHJJVYDDFP-UHFFFAOYSA-N
MW361.11 g/mol
LogP2.30
Rot. Bonds4

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

5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine (PubChem CID 79964079) has the molecular formula C9H11F3IN3O and a molecular weight of 361.11 g/mol. Its IUPAC name is 5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine
PubChem CID79964079
Molecular FormulaC9H11F3IN3O
Molecular Weight361.11 g/mol
Exact Mass360.99
IUPAC Name5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine
SMILESCOCc1nc(CCC(F)(F)F)nc(N)c1I
InChIInChI=1S/C9H11F3IN3O/c1-17-4-5-7(13)8(14)16-6(15-5)2-3-9(10,11)12/h2-4H2,1H3,(H2,14,15,16)
InChIKeyOIMPDHJJVYDDFP-UHFFFAOYSA-N
XLogP2.30
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 52.30
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)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine (CID 79964079) is 5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine is COCc1nc(CCC(F)(F)F)nc(N)c1I.
What is the InChIKey of 5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
The InChIKey is OIMPDHJJVYDDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3IN3O/c1-17-4-5-7(13)8(14)16-6(15-5)2-3-9(10,11)12/h2-4H2,1H3,(H2,14,15,16).
What are the key properties of 5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine has a molecular weight of 361.11 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine is sourced from PubChem (CID 79964079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).