5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C9H11F3IN3 — CID 66298164

IUPAC5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCC(C)c1nc(CC(F)(F)F)nc(N)c1I
InChIInChI=1S/C9H11F3IN3/c1-4(2)7-6(13)8(14)16-5(15-7)3-9(10,11)12/h4H,3H2,1-2H3,(H2,14,15,16)
InChIKeyVTDDJHATRWZVHY-UHFFFAOYSA-N
MW345.11 g/mol
LogP2.89
Rot. Bonds2

About 5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine

5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 66298164) has the molecular formula C9H11F3IN3 and a molecular weight of 345.11 g/mol. Its IUPAC name is 5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID66298164
Molecular FormulaC9H11F3IN3
Molecular Weight345.11 g/mol
Exact Mass344.99
IUPAC Name5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCC(C)c1nc(CC(F)(F)F)nc(N)c1I
InChIInChI=1S/C9H11F3IN3/c1-4(2)7-6(13)8(14)16-5(15-7)3-9(10,11)12/h4H,3H2,1-2H3,(H2,14,15,16)
InChIKeyVTDDJHATRWZVHY-UHFFFAOYSA-N
XLogP2.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.11
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 66298164) is 5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CC(C)c1nc(CC(F)(F)F)nc(N)c1I.
What is the InChIKey of 5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is VTDDJHATRWZVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3IN3/c1-4(2)7-6(13)8(14)16-5(15-7)3-9(10,11)12/h4H,3H2,1-2H3,(H2,14,15,16).
What are the key properties of 5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 345.11 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 66298164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).