6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine

C12H16F4IN3O — CID 103476278

IUPAC6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)nc(N)c1I
InChIInChI=1S/C12H16F4IN3O/c1-11(2,3)8-7(17)9(18)20-6(19-8)4-21-5-12(15,16)10(13)14/h10H,4-5H2,1-3H3,(H2,18,19,20)
InChIKeyAVCLQBXQWCFXIK-UHFFFAOYSA-N
MW421.18 g/mol
LogP3.38
Rot. Bonds5

About 6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine

6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine (PubChem CID 103476278) has the molecular formula C12H16F4IN3O and a molecular weight of 421.18 g/mol. Its IUPAC name is 6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
PubChem CID103476278
Molecular FormulaC12H16F4IN3O
Molecular Weight421.18 g/mol
Exact Mass421.03
IUPAC Name6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)nc(N)c1I
InChIInChI=1S/C12H16F4IN3O/c1-11(2,3)8-7(17)9(18)20-6(19-8)4-21-5-12(15,16)10(13)14/h10H,4-5H2,1-3H3,(H2,18,19,20)
InChIKeyAVCLQBXQWCFXIK-UHFFFAOYSA-N
XLogP3.38
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.18
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine (CID 103476278) is 6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine is CC(C)(C)c1nc(COCC(F)(F)C(F)F)nc(N)c1I.
What is the InChIKey of 6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The InChIKey is AVCLQBXQWCFXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4IN3O/c1-11(2,3)8-7(17)9(18)20-6(19-8)4-21-5-12(15,16)10(13)14/h10H,4-5H2,1-3H3,(H2,18,19,20).
What are the key properties of 6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine has a molecular weight of 421.18 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 103476278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).