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

C12H16F4IN3O — CID 103476348

IUPAC5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
SMILESCC(C)Cc1nc(COCC(F)(F)C(F)F)nc(N)c1I
InChIInChI=1S/C12H16F4IN3O/c1-6(2)3-7-9(17)10(18)20-8(19-7)4-21-5-12(15,16)11(13)14/h6,11H,3-5H2,1-2H3,(H2,18,19,20)
InChIKeyKIMHSSTXPIMRSM-UHFFFAOYSA-N
MW421.18 g/mol
LogP3.28
Rot. Bonds7

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

5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine (PubChem CID 103476348) has the molecular formula C12H16F4IN3O and a molecular weight of 421.18 g/mol. Its IUPAC name is 5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
PubChem CID103476348
Molecular FormulaC12H16F4IN3O
Molecular Weight421.18 g/mol
Exact Mass421.03
IUPAC Name5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
SMILESCC(C)Cc1nc(COCC(F)(F)C(F)F)nc(N)c1I
InChIInChI=1S/C12H16F4IN3O/c1-6(2)3-7-9(17)10(18)20-8(19-7)4-21-5-12(15,16)11(13)14/h6,11H,3-5H2,1-2H3,(H2,18,19,20)
InChIKeyKIMHSSTXPIMRSM-UHFFFAOYSA-N
XLogP3.28
TPSA61.03 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 ≤ 53.28
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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Related Compounds

6-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476333
5-bromo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476292
4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
CID 103473568
2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103472963
5-iodo-N,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476257
4-amino-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxamide
CID 103477251
3-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103473064
2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103473101
1-[2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-yl]propan-2-amine
CID 103476626
ethyl 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate
CID 103477235
4-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
CID 103473589
4,6-dichloro-5-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
CID 103473554

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine (CID 103476348) is 5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine is CC(C)Cc1nc(COCC(F)(F)C(F)F)nc(N)c1I.
What is the InChIKey of 5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
The InChIKey is KIMHSSTXPIMRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4IN3O/c1-6(2)3-7-9(17)10(18)20-8(19-7)4-21-5-12(15,16)11(13)14/h6,11H,3-5H2,1-2H3,(H2,18,19,20).
What are the key properties of 5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine?
5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine has a molecular weight of 421.18 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 103476348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).