5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine

C11H14F4IN3O — CID 103476298

IUPAC5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
SMILESCC(C)c1nc(COCC(F)(F)C(F)F)nc(N)c1I
InChIInChI=1S/C11H14F4IN3O/c1-5(2)8-7(16)9(17)19-6(18-8)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H2,17,18,19)
InChIKeyNSWNTULUSRRWKN-UHFFFAOYSA-N
MW407.15 g/mol
LogP3.20
Rot. Bonds6

About 5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine

5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine (PubChem CID 103476298) has the molecular formula C11H14F4IN3O and a molecular weight of 407.15 g/mol. Its IUPAC name is 5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
PubChem CID103476298
Molecular FormulaC11H14F4IN3O
Molecular Weight407.15 g/mol
Exact Mass407.01
IUPAC Name5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
SMILESCC(C)c1nc(COCC(F)(F)C(F)F)nc(N)c1I
InChIInChI=1S/C11H14F4IN3O/c1-5(2)8-7(16)9(17)19-6(18-8)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H2,17,18,19)
InChIKeyNSWNTULUSRRWKN-UHFFFAOYSA-N
XLogP3.20
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 53.20
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 5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine (CID 103476298) is 5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine is CC(C)c1nc(COCC(F)(F)C(F)F)nc(N)c1I.
What is the InChIKey of 5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The InChIKey is NSWNTULUSRRWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4IN3O/c1-5(2)8-7(16)9(17)19-6(18-8)3-20-4-11(14,15)10(12)13/h5,10H,3-4H2,1-2H3,(H2,17,18,19).
What are the key properties of 5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine has a molecular weight of 407.15 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 103476298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).