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

C12H16F4IN3O — CID 103476300

IUPAC5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
SMILESCNc1nc(COCC(F)(F)C(F)F)nc(C(C)C)c1I
InChIInChI=1S/C12H16F4IN3O/c1-6(2)9-8(17)10(18-3)20-7(19-9)4-21-5-12(15,16)11(13)14/h6,11H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyWSWIERYCNAGJDY-UHFFFAOYSA-N
MW421.18 g/mol
LogP3.66
Rot. Bonds7

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

5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine (PubChem CID 103476300) has the molecular formula C12H16F4IN3O and a molecular weight of 421.18 g/mol. Its IUPAC name is 5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
PubChem CID103476300
Molecular FormulaC12H16F4IN3O
Molecular Weight421.18 g/mol
Exact Mass421.03
IUPAC Name5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
SMILESCNc1nc(COCC(F)(F)C(F)F)nc(C(C)C)c1I
InChIInChI=1S/C12H16F4IN3O/c1-6(2)9-8(17)10(18-3)20-7(19-9)4-21-5-12(15,16)11(13)14/h6,11H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyWSWIERYCNAGJDY-UHFFFAOYSA-N
XLogP3.66
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.18
LogP ≤ 53.66
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-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine (CID 103476300) is 5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine is CNc1nc(COCC(F)(F)C(F)F)nc(C(C)C)c1I.
What is the InChIKey of 5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The InChIKey is WSWIERYCNAGJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4IN3O/c1-6(2)9-8(17)10(18-3)20-7(19-9)4-21-5-12(15,16)11(13)14/h6,11H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of 5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine has a molecular weight of 421.18 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-methyl-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 103476300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).